REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lm4_1_C DATA FIRST_RESID 3 DATA SEQUENCE DARFDIAHLA RAELFSPKPQ ETLDFFTKFL GXYVTHREGQ SVYLRGYEDP DATA SEQUENCE YPWSLKITEA PEAGXGHAAX RTSSPEALER RAKSLTDGNV DGTWSEDQFG DATA SEQUENCE YGKTFEYQSP DGHNLQLLWE AEKYVAPPEL RSKILTRPSK KPLQGIPVKR DATA SEQUENCE IDHLNLXSSD VTAVKDSFER HLGFRTTERV VDGNVEIGAW XSSNLLGHEV DATA SEQUENCE ACXRDXTGGH GKLHHLAFFY GTGQHNIDAV EXFRDYDIQI EAGPDKHGIT DATA SEQUENCE QSQFLYVFEP GGNRIELFGE AGYLHLDPDA ETKTWQXSDI DTGLAVGGAK DATA SEQUENCE LPWESYFTYG TPSPLSLDQH IEKYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.284 176.300 -0.027 0.000 2.045 3 D CA 0.000 54.033 54.000 0.055 0.000 0.868 3 D CB 0.000 40.818 40.800 0.030 0.000 0.688 4 A N 0.687 123.494 122.820 -0.021 0.000 1.344 4 A HA -0.354 3.965 4.320 -0.001 0.000 0.222 4 A C 2.154 179.663 177.584 -0.126 0.000 0.391 4 A CA 2.594 54.601 52.037 -0.049 0.000 1.096 4 A CB -1.797 17.177 19.000 -0.044 0.000 1.468 4 A HN 1.293 nan 8.150 nan 0.000 0.722 5 R N -1.463 118.861 120.500 -0.293 0.000 2.119 5 R HA -0.146 4.193 4.340 -0.001 0.000 0.246 5 R C 1.261 177.216 176.300 -0.574 0.000 1.146 5 R CA 2.037 57.805 56.100 -0.552 0.000 0.962 5 R CB -0.391 29.307 30.300 -1.004 0.000 0.863 5 R HN 0.705 nan 8.270 nan 0.000 0.442 6 F N 0.011 119.945 119.950 -0.026 0.000 2.639 6 F HA 0.168 4.694 4.527 -0.001 0.000 0.300 6 F C 0.973 176.764 175.800 -0.015 0.000 1.109 6 F CA -0.365 57.617 58.000 -0.029 0.000 1.335 6 F CB 0.197 39.186 39.000 -0.018 0.000 1.014 6 F HN -0.169 nan 8.300 nan 0.000 0.537 7 D N 0.369 120.820 120.400 0.085 0.000 2.224 7 D HA -0.023 4.617 4.640 -0.001 0.000 0.205 7 D C 0.834 177.193 176.300 0.098 0.000 0.965 7 D CA 1.130 55.176 54.000 0.077 0.000 0.852 7 D CB 0.327 41.153 40.800 0.044 0.000 0.947 7 D HN -0.003 nan 8.370 nan 0.000 0.494 8 I N 0.639 121.253 120.570 0.074 0.000 2.336 8 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 8 I C 1.112 177.282 176.117 0.088 0.000 0.991 8 I CA -0.532 60.832 61.300 0.106 0.000 1.227 8 I CB 1.189 39.269 38.000 0.133 0.000 1.366 8 I HN -0.174 nan 8.210 nan 0.000 0.466 9 A N 6.498 129.426 122.820 0.181 0.000 1.871 9 A HA 0.081 4.400 4.320 -0.001 0.000 0.211 9 A C 0.608 178.356 177.584 0.273 0.000 1.207 9 A CA 1.245 53.419 52.037 0.228 0.000 0.620 9 A CB -0.090 19.115 19.000 0.342 0.000 0.860 9 A HN 0.908 nan 8.150 nan 0.000 0.450 10 H N -4.700 114.432 119.070 0.102 0.000 2.887 10 H HA 0.543 5.099 4.556 -0.001 0.000 0.290 10 H C -1.202 174.195 175.328 0.116 0.000 1.429 10 H CA -0.988 55.107 56.048 0.079 0.000 1.137 10 H CB 0.311 30.091 29.762 0.030 0.000 1.824 10 H HN 0.274 nan 8.280 nan 0.000 0.520 11 L N 1.770 122.986 121.223 -0.012 0.000 2.325 11 L HA 0.589 4.929 4.340 -0.001 0.000 0.284 11 L C 0.864 177.594 176.870 -0.235 0.000 1.089 11 L CA 0.584 55.369 54.840 -0.092 0.000 0.836 11 L CB 0.215 42.261 42.059 -0.023 0.000 1.184 11 L HN 0.848 nan 8.230 nan 0.000 0.444 12 A N 6.521 129.162 122.820 -0.298 0.000 1.878 12 A HA 0.186 4.506 4.320 -0.001 0.000 0.213 12 A C 0.953 178.495 177.584 -0.070 0.000 1.192 12 A CA 1.112 53.058 52.037 -0.152 0.000 0.619 12 A CB -0.020 18.938 19.000 -0.070 0.000 0.837 12 A HN 0.797 nan 8.150 nan 0.000 0.446 13 R N -2.945 117.454 120.500 -0.168 0.000 2.741 13 R HA 0.712 5.051 4.340 -0.001 0.000 0.274 13 R C -1.478 174.720 176.300 -0.169 0.000 1.029 13 R CA -0.233 55.763 56.100 -0.174 0.000 0.880 13 R CB 0.623 30.643 30.300 -0.467 0.000 1.264 13 R HN 0.684 nan 8.270 nan 0.000 0.465 14 A N 0.444 123.194 122.820 -0.116 0.000 2.594 14 A HA 0.539 4.858 4.320 -0.001 0.000 0.295 14 A C -1.643 175.812 177.584 -0.214 0.000 1.071 14 A CA -0.700 51.191 52.037 -0.244 0.000 0.685 14 A CB 2.214 21.101 19.000 -0.189 0.000 1.285 14 A HN 0.793 nan 8.150 nan 0.000 0.405 15 E N 1.452 121.376 120.200 -0.460 0.000 2.210 15 E HA 0.650 5.000 4.350 -0.001 0.000 0.266 15 E C -1.719 174.649 176.600 -0.387 0.000 0.883 15 E CA -0.496 55.675 56.400 -0.381 0.000 0.761 15 E CB 1.215 30.644 29.700 -0.451 0.000 1.156 15 E HN 0.607 nan 8.360 nan 0.000 0.412 16 L N 4.577 125.641 121.223 -0.265 0.000 2.322 16 L HA 0.457 4.796 4.340 -0.001 0.000 0.281 16 L C -0.769 176.040 176.870 -0.101 0.000 1.014 16 L CA -0.942 53.791 54.840 -0.178 0.000 0.815 16 L CB 0.858 42.907 42.059 -0.018 0.000 1.247 16 L HN 0.570 nan 8.230 nan 0.000 0.421 17 F N 1.438 121.378 119.950 -0.017 0.000 2.385 17 F HA 0.490 5.016 4.527 -0.001 0.000 0.336 17 F C 0.582 176.380 175.800 -0.003 0.000 1.100 17 F CA -0.557 57.433 58.000 -0.018 0.000 1.116 17 F CB 1.767 40.754 39.000 -0.022 0.000 1.166 17 F HN 0.283 nan 8.300 nan 0.000 0.511 18 S N 4.014 119.839 115.700 0.208 0.000 2.566 18 S HA 0.450 4.920 4.470 -0.001 0.000 0.273 18 S C -2.328 172.309 174.600 0.062 0.000 1.157 18 S CA -1.227 57.041 58.200 0.113 0.000 0.938 18 S CB 1.990 65.252 63.200 0.104 0.000 1.087 18 S HN 0.333 nan 8.310 nan 0.000 0.474 19 P HA 0.181 nan 4.420 nan 0.000 0.249 19 P C -0.330 176.980 177.300 0.015 0.000 1.229 19 P CA 0.266 63.373 63.100 0.011 0.000 0.788 19 P CB -0.061 31.640 31.700 0.002 0.000 1.072 20 K N 0.708 121.125 120.400 0.029 0.000 3.253 20 K HA 0.213 4.533 4.320 -0.001 0.000 0.174 20 K C -1.910 174.718 176.600 0.047 0.000 1.071 20 K CA -1.581 54.724 56.287 0.031 0.000 0.836 20 K CB 1.223 33.740 32.500 0.029 0.000 0.922 20 K HN -0.020 nan 8.250 nan 0.000 0.565 21 P HA -0.279 nan 4.420 nan 0.000 0.217 21 P C 1.260 178.595 177.300 0.059 0.000 1.151 21 P CA 1.496 64.628 63.100 0.053 0.000 0.849 21 P CB 0.569 32.289 31.700 0.032 0.000 0.787 22 Q N 0.729 120.556 119.800 0.045 0.000 2.083 22 Q HA -0.138 4.201 4.340 -0.001 0.000 0.198 22 Q C 2.245 178.282 176.000 0.061 0.000 0.969 22 Q CA 1.722 57.551 55.803 0.043 0.000 0.838 22 Q CB -0.743 28.012 28.738 0.028 0.000 0.900 22 Q HN 0.326 nan 8.270 nan 0.000 0.436 23 E N -0.959 119.280 120.200 0.065 0.000 2.106 23 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 23 E C 1.867 178.544 176.600 0.128 0.000 0.984 23 E CA 1.492 57.943 56.400 0.085 0.000 0.806 23 E CB -0.046 29.699 29.700 0.075 0.000 0.750 23 E HN 0.358 nan 8.360 nan 0.000 0.458 24 T N 1.742 116.373 114.554 0.128 0.000 2.777 24 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 24 T C 1.840 176.739 174.700 0.332 0.000 1.040 24 T CA 0.762 62.979 62.100 0.195 0.000 1.141 24 T CB -0.195 68.788 68.868 0.192 0.000 0.868 24 T HN 0.042 nan 8.240 nan 0.000 0.444 25 L N 1.742 123.102 121.223 0.229 0.000 2.046 25 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 25 L C 1.752 178.720 176.870 0.163 0.000 1.077 25 L CA 1.863 56.829 54.840 0.210 0.000 0.747 25 L CB -0.739 41.381 42.059 0.102 0.000 0.896 25 L HN 0.079 nan 8.230 nan 0.000 0.432 26 D N -0.940 119.517 120.400 0.095 0.000 2.144 26 D HA -0.231 4.408 4.640 -0.001 0.000 0.199 26 D C 2.015 178.267 176.300 -0.080 0.000 0.984 26 D CA 1.471 55.457 54.000 -0.023 0.000 0.834 26 D CB -0.279 40.492 40.800 -0.048 0.000 0.955 26 D HN 0.454 nan 8.370 nan 0.000 0.465 27 F N 0.560 120.463 119.950 -0.080 0.000 2.102 27 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 27 F C 1.880 177.603 175.800 -0.128 0.000 1.105 27 F CA 1.293 59.269 58.000 -0.041 0.000 1.239 27 F CB -0.287 38.645 39.000 -0.113 0.000 0.991 27 F HN -0.190 nan 8.300 nan 0.000 0.474 28 F N 0.422 120.457 119.950 0.140 0.000 2.456 28 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 28 F C 2.528 178.246 175.800 -0.136 0.000 1.104 28 F CA 1.404 59.378 58.000 -0.043 0.000 1.435 28 F CB -0.893 38.123 39.000 0.028 0.000 1.078 28 F HN 0.121 nan 8.300 nan 0.000 0.546 29 T N -3.143 111.418 114.554 0.012 0.000 2.988 29 T HA 0.034 4.383 4.350 -0.001 0.000 0.240 29 T C 1.890 176.475 174.700 -0.191 0.000 1.014 29 T CA 0.283 62.341 62.100 -0.071 0.000 1.155 29 T CB -0.257 68.585 68.868 -0.043 0.000 0.872 29 T HN 0.048 nan 8.240 nan 0.000 0.440 30 K N 0.179 120.390 120.400 -0.315 0.000 2.103 30 K HA 0.126 4.446 4.320 -0.001 0.000 0.204 30 K C 1.749 178.048 176.600 -0.501 0.000 1.052 30 K CA 1.184 57.188 56.287 -0.470 0.000 0.945 30 K CB -0.157 31.941 32.500 -0.670 0.000 0.722 30 K HN 0.303 nan 8.250 nan 0.000 0.443 31 F N -0.230 119.541 119.950 -0.299 0.000 2.343 31 F HA 0.085 4.611 4.527 -0.001 0.000 0.286 31 F C 1.532 177.125 175.800 -0.345 0.000 1.057 31 F CA 0.217 57.986 58.000 -0.385 0.000 1.365 31 F CB -0.284 38.454 39.000 -0.436 0.000 1.114 31 F HN -0.177 nan 8.300 nan 0.000 0.545 32 L N -0.117 121.007 121.223 -0.165 0.000 2.592 32 L HA 0.364 4.704 4.340 -0.001 0.000 0.227 32 L C 1.238 178.075 176.870 -0.054 0.000 1.127 32 L CA 0.212 54.990 54.840 -0.104 0.000 0.884 32 L CB -1.171 40.794 42.059 -0.158 0.000 1.065 32 L HN 0.219 nan 8.230 nan 0.000 0.457 36 V N 2.851 122.913 119.914 0.247 0.000 2.406 36 V HA 0.279 4.399 4.120 -0.001 0.000 0.272 36 V C 0.616 176.833 176.094 0.206 0.000 1.043 36 V CA 0.537 62.948 62.300 0.185 0.000 0.915 36 V CB 1.182 33.078 31.823 0.122 0.000 0.988 36 V HN 1.007 nan 8.190 nan 0.000 0.466 37 T N 0.427 115.126 114.554 0.242 0.000 2.990 37 T HA 0.217 4.567 4.350 -0.001 0.000 0.250 37 T C 0.309 175.139 174.700 0.218 0.000 1.041 37 T CA 0.241 62.510 62.100 0.282 0.000 1.010 37 T CB 0.055 69.157 68.868 0.390 0.000 1.003 37 T HN 0.649 nan 8.240 nan 0.000 0.499 38 H N 0.275 119.341 119.070 -0.007 0.000 3.079 38 H HA 0.649 5.204 4.556 -0.001 0.000 0.356 38 H C -1.601 173.706 175.328 -0.035 0.000 1.221 38 H CA -0.892 54.980 56.048 -0.292 0.000 1.185 38 H CB 1.507 30.644 29.762 -1.042 0.000 1.882 38 H HN 0.077 nan 8.280 nan 0.000 0.543 39 R N 2.505 122.650 120.500 -0.591 0.000 2.532 39 R HA 0.390 4.730 4.340 -0.001 0.000 0.297 39 R C -1.278 174.712 176.300 -0.516 0.000 0.984 39 R CA -0.866 55.033 56.100 -0.335 0.000 0.884 39 R CB 2.166 32.353 30.300 -0.188 0.000 1.182 39 R HN 0.661 nan 8.270 nan 0.000 0.442 40 E N 2.770 122.841 120.200 -0.215 0.000 2.367 40 E HA 0.216 4.565 4.350 -0.001 0.000 0.292 40 E C 0.198 176.790 176.600 -0.012 0.000 0.900 40 E CA 0.072 56.394 56.400 -0.129 0.000 0.807 40 E CB 1.281 30.949 29.700 -0.053 0.000 1.337 40 E HN 0.647 nan 8.360 nan 0.000 0.394 41 G N 5.011 113.796 108.800 -0.026 0.000 2.774 41 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.342 41 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.342 41 G C 0.696 175.591 174.900 -0.009 0.000 1.185 41 G CA 0.894 45.990 45.100 -0.006 0.000 0.956 41 G HN 0.567 nan 8.290 nan 0.000 0.561 42 Q N 1.297 121.099 119.800 0.002 0.000 2.280 42 Q HA 0.384 4.723 4.340 -0.001 0.000 0.201 42 Q C 0.392 176.379 176.000 -0.021 0.000 0.890 42 Q CA 0.783 56.582 55.803 -0.005 0.000 0.947 42 Q CB 0.869 29.609 28.738 0.003 0.000 1.081 42 Q HN 0.465 nan 8.270 nan 0.000 0.502 43 S N -0.482 115.193 115.700 -0.042 0.000 2.595 43 S HA 0.687 5.157 4.470 -0.001 0.000 0.281 43 S C -0.587 173.911 174.600 -0.169 0.000 1.117 43 S CA -0.654 57.459 58.200 -0.145 0.000 0.873 43 S CB 2.651 65.699 63.200 -0.253 0.000 1.108 43 S HN -0.085 nan 8.310 nan 0.000 0.477 44 V N 1.825 121.568 119.914 -0.284 0.000 2.735 44 V HA 0.519 4.639 4.120 -0.001 0.000 0.310 44 V C -1.742 174.141 176.094 -0.352 0.000 1.061 44 V CA -0.731 61.471 62.300 -0.162 0.000 0.913 44 V CB 1.463 33.246 31.823 -0.066 0.000 1.005 44 V HN 0.903 nan 8.190 nan 0.000 0.428 45 Y N 4.295 124.524 120.300 -0.117 0.000 2.352 45 Y HA 0.812 5.361 4.550 -0.001 0.000 0.339 45 Y C -0.316 175.633 175.900 0.083 0.000 0.992 45 Y CA -0.798 57.235 58.100 -0.111 0.000 1.100 45 Y CB 1.714 40.070 38.460 -0.172 0.000 1.192 45 Y HN 0.415 nan 8.280 nan 0.000 0.458 46 L N 3.327 124.709 121.223 0.264 0.000 2.359 46 L HA 0.755 5.094 4.340 -0.001 0.000 0.256 46 L C -0.875 176.169 176.870 0.291 0.000 1.026 46 L CA -1.099 53.881 54.840 0.234 0.000 0.828 46 L CB 2.422 44.538 42.059 0.095 0.000 1.406 46 L HN 0.690 nan 8.230 nan 0.000 0.413 47 R N -0.728 119.903 120.500 0.218 0.000 2.643 47 R HA 0.801 5.141 4.340 -0.001 0.000 0.269 47 R C -0.582 175.833 176.300 0.192 0.000 1.037 47 R CA -0.855 55.356 56.100 0.186 0.000 0.894 47 R CB 1.310 31.659 30.300 0.081 0.000 1.238 47 R HN 0.667 nan 8.270 nan 0.000 0.459 48 G N 0.821 109.724 108.800 0.172 0.000 2.572 48 G HA2 0.145 4.104 3.960 -0.001 0.000 0.261 48 G HA3 0.145 4.104 3.960 -0.001 0.000 0.261 48 G C 0.283 175.316 174.900 0.221 0.000 1.197 48 G CA -0.643 44.564 45.100 0.180 0.000 0.870 48 G HN 0.804 nan 8.290 nan 0.000 0.548 49 Y N -2.099 118.344 120.300 0.238 0.000 2.569 49 Y HA 0.136 4.686 4.550 -0.001 0.000 0.293 49 Y C 1.635 177.636 175.900 0.169 0.000 1.144 49 Y CA 1.229 59.500 58.100 0.285 0.000 1.321 49 Y CB 0.159 38.819 38.460 0.332 0.000 0.982 49 Y HN 0.483 nan 8.280 nan 0.000 0.558 50 E N 0.183 120.265 120.200 -0.197 0.000 2.583 50 E HA 0.053 4.403 4.350 -0.001 0.000 0.213 50 E C -0.503 176.032 176.600 -0.108 0.000 0.989 50 E CA -0.235 56.079 56.400 -0.143 0.000 0.991 50 E CB 0.271 29.825 29.700 -0.242 0.000 1.040 50 E HN 0.415 nan 8.360 nan 0.000 0.481 51 D N 2.261 122.616 120.400 -0.075 0.000 2.389 51 D HA 0.005 4.645 4.640 -0.001 0.000 0.247 51 D C -1.249 174.945 176.300 -0.176 0.000 1.128 51 D CA -1.394 52.538 54.000 -0.114 0.000 0.884 51 D CB 1.408 42.190 40.800 -0.029 0.000 1.194 51 D HN 0.023 nan 8.370 nan 0.000 0.441 52 P HA -0.103 nan 4.420 nan 0.000 0.225 52 P C -0.134 176.986 177.300 -0.301 0.000 1.156 52 P CA 0.906 63.744 63.100 -0.437 0.000 0.787 52 P CB 0.364 31.642 31.700 -0.703 0.000 0.802 53 Y N -1.388 118.892 120.300 -0.034 0.000 2.596 53 Y HA 0.397 4.947 4.550 -0.001 0.000 0.326 53 Y C -1.198 174.651 175.900 -0.085 0.000 1.167 53 Y CA -3.299 54.705 58.100 -0.161 0.000 1.246 53 Y CB -1.115 37.115 38.460 -0.382 0.000 1.347 53 Y HN -0.309 nan 8.280 nan 0.000 0.515 54 P HA -0.154 nan 4.420 nan 0.000 0.217 54 P C -0.543 176.970 177.300 0.354 0.000 1.148 54 P CA 1.956 65.153 63.100 0.162 0.000 0.828 54 P CB 0.176 31.795 31.700 -0.135 0.000 0.783 55 W N -2.907 118.509 121.300 0.193 0.000 3.213 55 W HA 0.504 5.163 4.660 -0.001 0.000 0.318 55 W C -0.111 176.605 176.519 0.328 0.000 1.248 55 W CA -0.464 57.057 57.345 0.294 0.000 1.187 55 W CB 0.346 30.090 29.460 0.473 0.000 1.403 55 W HN -0.170 nan 8.180 nan 0.000 0.556 56 S N 0.545 116.524 115.700 0.465 0.000 2.649 56 S HA 0.331 4.801 4.470 -0.001 0.000 0.246 56 S C -0.453 174.363 174.600 0.361 0.000 1.057 56 S CA 0.026 58.385 58.200 0.265 0.000 1.051 56 S CB 0.608 63.927 63.200 0.199 0.000 1.018 56 S HN 0.384 nan 8.310 nan 0.000 0.569 57 L N 1.880 123.410 121.223 0.511 0.000 2.436 57 L HA 0.687 5.026 4.340 -0.001 0.000 0.268 57 L C -1.279 175.704 176.870 0.189 0.000 0.974 57 L CA -0.458 54.558 54.840 0.292 0.000 0.826 57 L CB 2.181 44.258 42.059 0.031 0.000 1.291 57 L HN 0.177 nan 8.230 nan 0.000 0.406 58 K N 5.719 126.102 120.400 -0.028 0.000 2.413 58 K HA 0.610 4.929 4.320 -0.001 0.000 0.257 58 K C -1.551 174.859 176.600 -0.317 0.000 0.946 58 K CA -0.508 55.513 56.287 -0.443 0.000 0.823 58 K CB 1.159 33.241 32.500 -0.696 0.000 1.109 58 K HN 0.717 nan 8.250 nan 0.000 0.427 59 I N 3.742 124.131 120.570 -0.302 0.000 2.321 59 I HA 0.220 4.390 4.170 -0.001 0.000 0.291 59 I C -0.488 175.557 176.117 -0.120 0.000 0.998 59 I CA -0.547 60.666 61.300 -0.145 0.000 1.227 59 I CB 1.977 39.941 38.000 -0.059 0.000 1.368 59 I HN 0.556 nan 8.210 nan 0.000 0.466 60 T N 5.024 119.577 114.554 -0.002 0.000 2.824 60 T HA 0.186 4.535 4.350 -0.001 0.000 0.282 60 T C -0.316 174.467 174.700 0.138 0.000 0.993 60 T CA -0.598 61.550 62.100 0.080 0.000 0.967 60 T CB 1.611 70.604 68.868 0.209 0.000 0.960 60 T HN 0.559 nan 8.240 nan 0.000 0.441 61 E N 1.951 122.184 120.200 0.054 0.000 2.417 61 E HA 0.439 4.789 4.350 -0.001 0.000 0.261 61 E C -0.510 176.075 176.600 -0.026 0.000 1.000 61 E CA -0.304 56.109 56.400 0.023 0.000 0.919 61 E CB 0.302 30.001 29.700 -0.001 0.000 0.955 61 E HN 0.757 nan 8.360 nan 0.000 0.455 62 A N 4.787 127.573 122.820 -0.058 0.000 2.609 62 A HA 0.474 4.794 4.320 -0.001 0.000 0.291 62 A C -2.391 175.115 177.584 -0.130 0.000 1.096 62 A CA -1.244 50.676 52.037 -0.195 0.000 0.684 62 A CB 1.363 20.091 19.000 -0.452 0.000 1.282 62 A HN 0.573 nan 8.150 nan 0.000 0.412 63 P HA 0.195 nan 4.420 nan 0.000 0.221 63 P C 0.615 177.870 177.300 -0.074 0.000 1.150 63 P CA 2.130 65.171 63.100 -0.099 0.000 0.800 63 P CB 0.301 31.937 31.700 -0.107 0.000 0.787 64 E N -1.031 119.117 120.200 -0.087 0.000 2.433 64 E HA 0.720 5.070 4.350 -0.001 0.000 0.273 64 E C -0.626 175.987 176.600 0.022 0.000 0.950 64 E CA -0.540 55.838 56.400 -0.036 0.000 0.796 64 E CB 0.963 30.637 29.700 -0.045 0.000 1.330 64 E HN 0.074 nan 8.360 nan 0.000 0.455 65 A N -0.847 122.001 122.820 0.046 0.000 2.250 65 A HA 0.977 5.296 4.320 -0.001 0.000 0.283 65 A C 1.075 178.733 177.584 0.124 0.000 1.206 65 A CA 0.550 52.645 52.037 0.096 0.000 0.840 65 A CB 0.142 19.177 19.000 0.059 0.000 1.220 65 A HN 2.405 nan 8.150 nan 0.000 0.505 69 H N -0.825 118.085 119.070 -0.268 0.000 2.894 69 H HA 0.657 5.213 4.556 -0.001 0.000 0.282 69 H C -1.799 173.448 175.328 -0.134 0.000 1.448 69 H CA -0.213 55.737 56.048 -0.164 0.000 1.158 69 H CB 0.945 30.630 29.762 -0.128 0.000 1.818 69 H HN 1.108 nan 8.280 nan 0.000 0.493 70 A N 0.895 123.691 122.820 -0.039 0.000 2.427 70 A HA 0.828 5.147 4.320 -0.001 0.000 0.298 70 A C -1.006 176.610 177.584 0.054 0.000 1.036 70 A CA -0.013 51.972 52.037 -0.087 0.000 0.701 70 A CB 1.644 20.584 19.000 -0.099 0.000 1.250 70 A HN 1.226 nan 8.150 nan 0.000 0.412 74 T N -0.362 114.368 114.554 0.294 0.000 2.824 74 T HA 0.198 4.548 4.350 -0.001 0.000 0.277 74 T C 1.200 176.154 174.700 0.422 0.000 0.975 74 T CA -0.014 62.270 62.100 0.307 0.000 0.966 74 T CB 1.378 70.395 68.868 0.249 0.000 1.054 74 T HN 0.626 nan 8.240 nan 0.000 0.533 75 S N -0.690 115.164 115.700 0.256 0.000 2.562 75 S HA 0.295 4.765 4.470 -0.001 0.000 0.221 75 S C 0.692 175.305 174.600 0.022 0.000 0.975 75 S CA 0.015 58.358 58.200 0.238 0.000 0.918 75 S CB -0.812 62.474 63.200 0.143 0.000 0.772 75 S HN 1.432 nan 8.310 nan 0.000 0.531 76 S N -0.584 114.907 115.700 -0.350 0.000 2.611 76 S HA 0.416 4.886 4.470 -0.001 0.000 0.270 76 S C -2.950 170.991 174.600 -1.099 0.000 1.131 76 S CA -0.847 56.666 58.200 -1.144 0.000 0.826 76 S CB 0.931 63.798 63.200 -0.554 0.000 1.095 76 S HN -0.016 nan 8.310 nan 0.000 0.461 77 P HA -0.008 nan 4.420 nan 0.000 0.219 77 P C 0.851 177.959 177.300 -0.321 0.000 1.150 77 P CA 1.368 64.029 63.100 -0.732 0.000 0.814 77 P CB -0.014 31.320 31.700 -0.611 0.000 0.787 78 E N 0.716 120.730 120.200 -0.310 0.000 2.106 78 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 78 E C 2.328 178.853 176.600 -0.124 0.000 0.984 78 E CA 1.497 57.792 56.400 -0.175 0.000 0.806 78 E CB -1.275 28.333 29.700 -0.153 0.000 0.750 78 E HN 0.201 nan 8.360 nan 0.000 0.458 79 A N 0.685 123.422 122.820 -0.138 0.000 1.933 79 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 79 A C 2.132 179.702 177.584 -0.022 0.000 1.175 79 A CA 1.301 53.302 52.037 -0.060 0.000 0.628 79 A CB -0.609 18.371 19.000 -0.033 0.000 0.814 79 A HN 0.284 nan 8.150 nan 0.000 0.444 80 L N 0.985 122.207 121.223 -0.003 0.000 2.017 80 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 80 L C 2.495 179.393 176.870 0.046 0.000 1.073 80 L CA 2.827 57.711 54.840 0.073 0.000 0.745 80 L CB -0.814 41.356 42.059 0.185 0.000 0.894 80 L HN 0.684 nan 8.230 nan 0.000 0.432 81 E N -0.859 119.354 120.200 0.022 0.000 2.077 81 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 81 E C 2.218 178.782 176.600 -0.059 0.000 0.989 81 E CA 1.163 57.563 56.400 0.001 0.000 0.800 81 E CB -0.540 29.133 29.700 -0.045 0.000 0.746 81 E HN 0.504 nan 8.360 nan 0.000 0.452 82 R N 0.340 120.803 120.500 -0.062 0.000 2.083 82 R HA -0.033 4.307 4.340 -0.001 0.000 0.237 82 R C 2.578 178.817 176.300 -0.101 0.000 1.137 82 R CA 1.429 57.487 56.100 -0.070 0.000 0.951 82 R CB -0.203 30.067 30.300 -0.048 0.000 0.851 82 R HN 0.124 nan 8.270 nan 0.000 0.434 83 R N 0.440 120.878 120.500 -0.103 0.000 2.066 83 R HA -0.018 4.321 4.340 -0.001 0.000 0.232 83 R C 2.199 178.309 176.300 -0.317 0.000 1.131 83 R CA 1.531 57.543 56.100 -0.147 0.000 0.955 83 R CB -0.993 29.256 30.300 -0.084 0.000 0.851 83 R HN 0.246 nan 8.270 nan 0.000 0.432 84 A N 1.419 123.978 122.820 -0.435 0.000 1.972 84 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 84 A C 2.207 179.428 177.584 -0.604 0.000 1.169 84 A CA 1.736 53.223 52.037 -0.918 0.000 0.635 84 A CB -0.365 17.973 19.000 -1.103 0.000 0.810 84 A HN 0.315 nan 8.150 nan 0.000 0.446 85 K N -0.537 119.673 120.400 -0.316 0.000 2.103 85 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 85 K C 2.298 178.772 176.600 -0.211 0.000 1.052 85 K CA 1.399 57.566 56.287 -0.200 0.000 0.945 85 K CB -0.221 32.209 32.500 -0.117 0.000 0.722 85 K HN 0.385 nan 8.250 nan 0.000 0.443 86 S N 0.749 116.313 115.700 -0.227 0.000 2.356 86 S HA -0.092 4.377 4.470 -0.001 0.000 0.223 86 S C 1.917 176.210 174.600 -0.511 0.000 1.032 86 S CA 1.093 59.162 58.200 -0.217 0.000 1.005 86 S CB -0.240 62.900 63.200 -0.099 0.000 0.867 86 S HN 0.343 nan 8.310 nan 0.000 0.449 87 L N 0.613 121.454 121.223 -0.638 0.000 2.046 87 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 87 L C 2.813 179.431 176.870 -0.419 0.000 1.077 87 L CA 1.644 56.020 54.840 -0.773 0.000 0.747 87 L CB -1.066 40.637 42.059 -0.594 0.000 0.896 87 L HN 0.324 nan 8.230 nan 0.000 0.432 88 T N -0.982 113.415 114.554 -0.261 0.000 2.708 88 T HA -0.180 4.170 4.350 -0.001 0.000 0.266 88 T C 1.442 176.083 174.700 -0.098 0.000 1.037 88 T CA 1.500 63.535 62.100 -0.109 0.000 1.146 88 T CB -0.252 68.581 68.868 -0.059 0.000 0.865 88 T HN 0.313 nan 8.240 nan 0.000 0.435 89 D N 0.884 121.213 120.400 -0.118 0.000 2.218 89 D HA -0.023 4.616 4.640 -0.001 0.000 0.204 89 D C 2.099 178.378 176.300 -0.036 0.000 0.976 89 D CA 0.826 54.789 54.000 -0.061 0.000 0.853 89 D CB -0.512 40.258 40.800 -0.049 0.000 0.939 89 D HN 0.496 nan 8.370 nan 0.000 0.481 90 G N -0.061 108.688 108.800 -0.086 0.000 3.088 90 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.212 90 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.212 90 G C 0.641 175.551 174.900 0.017 0.000 1.173 90 G CA -0.144 44.977 45.100 0.036 0.000 0.779 90 G HN 0.121 nan 8.290 nan 0.000 0.540 91 N N -0.932 117.754 118.700 -0.024 0.000 2.776 91 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 91 N C -0.218 175.290 175.510 -0.002 0.000 1.111 91 N CA 0.512 53.560 53.050 -0.005 0.000 0.711 91 N CB -1.186 37.309 38.487 0.012 0.000 1.065 91 N HN 0.121 nan 8.380 nan 0.000 0.556 92 V N 1.039 120.935 119.914 -0.030 0.000 2.432 92 V HA 0.170 4.289 4.120 -0.001 0.000 0.275 92 V C 0.674 176.774 176.094 0.010 0.000 1.043 92 V CA -0.677 61.617 62.300 -0.009 0.000 0.925 92 V CB 1.666 33.456 31.823 -0.054 0.000 0.985 92 V HN 0.094 nan 8.190 nan 0.000 0.466 93 D N 3.497 123.904 120.400 0.012 0.000 2.383 93 D HA 0.412 5.052 4.640 -0.001 0.000 0.252 93 D C 0.208 176.471 176.300 -0.061 0.000 1.166 93 D CA 0.579 54.576 54.000 -0.005 0.000 0.879 93 D CB 1.661 42.453 40.800 -0.014 0.000 1.164 93 D HN 0.745 nan 8.370 nan 0.000 0.462 94 G N 1.464 110.197 108.800 -0.111 0.000 2.619 94 G HA2 0.594 4.554 3.960 -0.001 0.000 0.296 94 G HA3 0.594 4.554 3.960 -0.001 0.000 0.296 94 G C -1.177 173.460 174.900 -0.438 0.000 1.334 94 G CA -0.437 44.352 45.100 -0.518 0.000 0.934 94 G HN 0.358 nan 8.290 nan 0.000 0.476 95 T N 0.244 114.400 114.554 -0.663 0.000 2.916 95 T HA 0.450 4.800 4.350 -0.001 0.000 0.298 95 T C -1.299 173.195 174.700 -0.343 0.000 1.031 95 T CA -0.275 61.643 62.100 -0.303 0.000 0.993 95 T CB 1.415 70.183 68.868 -0.166 0.000 1.045 95 T HN 0.465 nan 8.240 nan 0.000 0.454 96 W N 2.429 123.738 121.300 0.014 0.000 2.438 96 W HA 0.608 5.267 4.660 -0.001 0.000 0.324 96 W C 0.734 177.273 176.519 0.033 0.000 1.119 96 W CA -0.138 57.255 57.345 0.079 0.000 1.221 96 W CB 1.268 30.808 29.460 0.133 0.000 1.253 96 W HN 0.823 nan 8.180 nan 0.000 0.555 97 S N 0.661 116.531 115.700 0.284 0.000 2.656 97 S HA 0.656 5.126 4.470 -0.001 0.000 0.273 97 S C -1.097 173.606 174.600 0.173 0.000 1.168 97 S CA -1.125 57.178 58.200 0.171 0.000 0.817 97 S CB 2.235 65.480 63.200 0.075 0.000 1.146 97 S HN 0.550 nan 8.310 nan 0.000 0.475 98 E N 0.382 120.660 120.200 0.131 0.000 2.956 98 E HA 0.245 4.595 4.350 -0.001 0.000 0.353 98 E C -1.599 175.070 176.600 0.114 0.000 1.131 98 E CA -0.216 56.260 56.400 0.126 0.000 0.851 98 E CB 0.020 29.791 29.700 0.118 0.000 1.500 98 E HN 0.699 nan 8.360 nan 0.000 0.384 99 D N 1.353 121.828 120.400 0.124 0.000 2.594 99 D HA 0.087 4.726 4.640 -0.001 0.000 0.256 99 D C -0.287 176.124 176.300 0.185 0.000 1.393 99 D CA -0.269 53.811 54.000 0.133 0.000 0.797 99 D CB 0.432 41.299 40.800 0.111 0.000 1.110 99 D HN 0.067 nan 8.370 nan 0.000 0.495 100 Q N 0.659 120.598 119.800 0.231 0.000 2.316 100 Q HA 0.309 4.648 4.340 -0.001 0.000 0.264 100 Q C -0.642 175.586 176.000 0.380 0.000 0.987 100 Q CA -0.927 55.098 55.803 0.370 0.000 0.852 100 Q CB 1.913 30.946 28.738 0.492 0.000 1.287 100 Q HN 0.275 nan 8.270 nan 0.000 0.448 101 F N 1.538 121.581 119.950 0.156 0.000 2.607 101 F HA 0.250 4.777 4.527 -0.001 0.000 0.374 101 F C 1.372 177.332 175.800 0.267 0.000 1.104 101 F CA 1.583 59.559 58.000 -0.040 0.000 1.296 101 F CB 0.357 38.975 39.000 -0.636 0.000 1.085 101 F HN 0.823 nan 8.300 nan 0.000 0.584 102 G N 3.492 111.837 108.800 -0.759 0.000 2.168 102 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.263 102 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.263 102 G C -0.438 174.072 174.900 -0.651 0.000 0.977 102 G CA 0.536 45.140 45.100 -0.827 0.000 0.659 102 G HN 0.850 nan 8.290 nan 0.000 0.533 103 Y N -1.406 118.775 120.300 -0.199 0.000 2.677 103 Y HA 0.635 5.184 4.550 -0.001 0.000 0.334 103 Y C 1.003 176.846 175.900 -0.095 0.000 1.154 103 Y CA -0.104 57.884 58.100 -0.186 0.000 1.070 103 Y CB 1.143 39.503 38.460 -0.167 0.000 1.294 103 Y HN 0.277 nan 8.280 nan 0.000 0.475 104 G N -0.339 108.526 108.800 0.109 0.000 3.175 104 G HA2 0.498 4.457 3.960 -0.001 0.000 0.153 104 G HA3 0.498 4.457 3.960 -0.001 0.000 0.153 104 G C -0.756 174.225 174.900 0.135 0.000 1.216 104 G CA -0.493 44.660 45.100 0.088 0.000 0.943 104 G HN 0.610 nan 8.290 nan 0.000 0.611 105 K N -0.063 120.433 120.400 0.160 0.000 2.484 105 K HA 0.525 4.844 4.320 -0.001 0.000 0.280 105 K C -0.123 176.666 176.600 0.316 0.000 1.013 105 K CA 0.485 56.922 56.287 0.250 0.000 1.029 105 K CB -0.518 32.128 32.500 0.243 0.000 0.902 105 K HN 0.619 nan 8.250 nan 0.000 0.481 106 T N 1.630 116.381 114.554 0.329 0.000 2.916 106 T HA 0.511 4.860 4.350 -0.001 0.000 0.298 106 T C -1.403 173.338 174.700 0.067 0.000 1.031 106 T CA -0.454 61.757 62.100 0.186 0.000 0.993 106 T CB 0.749 69.632 68.868 0.026 0.000 1.045 106 T HN 0.495 nan 8.240 nan 0.000 0.454 107 F N 3.020 122.748 119.950 -0.369 0.000 2.361 107 F HA 0.447 4.974 4.527 -0.001 0.000 0.364 107 F C 0.217 175.816 175.800 -0.334 0.000 1.120 107 F CA -0.825 56.698 58.000 -0.796 0.000 1.102 107 F CB 0.550 38.858 39.000 -1.154 0.000 1.183 107 F HN 0.491 nan 8.300 nan 0.000 0.476 108 E N 6.826 126.573 120.200 -0.754 0.000 2.175 108 E HA 0.370 4.719 4.350 -0.001 0.000 0.278 108 E C -1.388 174.870 176.600 -0.571 0.000 0.969 108 E CA -0.586 55.510 56.400 -0.507 0.000 0.796 108 E CB 1.772 31.260 29.700 -0.353 0.000 1.104 108 E HN 0.682 nan 8.360 nan 0.000 0.395 109 Y N -0.561 119.444 120.300 -0.493 0.000 2.705 109 Y HA 0.449 4.999 4.550 -0.001 0.000 0.332 109 Y C -1.281 174.505 175.900 -0.191 0.000 1.221 109 Y CA -1.221 56.656 58.100 -0.373 0.000 1.059 109 Y CB 1.232 39.483 38.460 -0.348 0.000 1.298 109 Y HN 0.279 nan 8.280 nan 0.000 0.459 110 Q N 1.430 121.151 119.800 -0.132 0.000 2.377 110 Q HA 0.526 4.866 4.340 -0.001 0.000 0.271 110 Q C -0.729 175.252 176.000 -0.031 0.000 1.077 110 Q CA -1.235 54.466 55.803 -0.170 0.000 0.820 110 Q CB 2.493 31.183 28.738 -0.080 0.000 1.347 110 Q HN 0.878 nan 8.270 nan 0.000 0.444 111 S N 0.657 116.337 115.700 -0.033 0.000 2.608 111 S HA 0.187 4.656 4.470 -0.001 0.000 0.261 111 S C -1.889 172.766 174.600 0.091 0.000 1.314 111 S CA -0.915 57.340 58.200 0.092 0.000 0.992 111 S CB 0.408 63.743 63.200 0.225 0.000 0.935 111 S HN 0.387 nan 8.310 nan 0.000 0.564 112 P HA 0.019 nan 4.420 nan 0.000 0.223 112 P C 0.185 177.495 177.300 0.017 0.000 1.144 112 P CA 1.165 64.298 63.100 0.055 0.000 0.783 112 P CB -0.017 31.718 31.700 0.058 0.000 0.771 113 D N -2.615 117.813 120.400 0.045 0.000 2.395 113 D HA 0.238 4.878 4.640 -0.001 0.000 0.213 113 D C 1.295 177.507 176.300 -0.146 0.000 1.110 113 D CA 0.437 54.415 54.000 -0.037 0.000 0.835 113 D CB -0.165 40.664 40.800 0.048 0.000 0.965 113 D HN 0.016 nan 8.370 nan 0.000 0.505 114 G N 0.218 108.953 108.800 -0.108 0.000 2.176 114 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.232 114 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.232 114 G C -0.073 174.727 174.900 -0.167 0.000 0.986 114 G CA -0.269 44.758 45.100 -0.121 0.000 0.643 114 G HN 0.472 nan 8.290 nan 0.000 0.522 115 H N 1.187 120.238 119.070 -0.032 0.000 2.764 115 H HA 0.384 4.940 4.556 -0.001 0.000 0.341 115 H C 0.411 175.656 175.328 -0.137 0.000 1.072 115 H CA 0.033 56.041 56.048 -0.067 0.000 1.444 115 H CB 0.480 30.207 29.762 -0.058 0.000 1.458 115 H HN 0.140 nan 8.280 nan 0.000 0.572 116 N N 4.085 122.775 118.700 -0.017 0.000 2.401 116 N HA 0.131 4.870 4.740 -0.001 0.000 0.255 116 N C -0.654 174.756 175.510 -0.167 0.000 1.110 116 N CA -0.006 52.980 53.050 -0.108 0.000 0.949 116 N CB 0.649 39.114 38.487 -0.037 0.000 1.110 116 N HN 0.400 nan 8.380 nan 0.000 0.490 117 L N 1.535 122.507 121.223 -0.417 0.000 2.319 117 L HA 0.524 4.864 4.340 -0.001 0.000 0.267 117 L C 0.158 176.749 176.870 -0.465 0.000 1.011 117 L CA -0.801 53.743 54.840 -0.494 0.000 0.818 117 L CB 1.643 43.203 42.059 -0.832 0.000 1.316 117 L HN 0.254 nan 8.230 nan 0.000 0.432 118 Q N 1.877 121.565 119.800 -0.186 0.000 2.418 118 Q HA 0.676 5.015 4.340 -0.001 0.000 0.282 118 Q C -1.710 174.332 176.000 0.070 0.000 1.044 118 Q CA -0.773 54.993 55.803 -0.061 0.000 0.813 118 Q CB 3.364 32.017 28.738 -0.141 0.000 1.428 118 Q HN 0.419 nan 8.270 nan 0.000 0.402 119 L N 2.618 123.915 121.223 0.123 0.000 2.381 119 L HA 0.772 5.111 4.340 -0.001 0.000 0.268 119 L C -1.043 175.891 176.870 0.107 0.000 0.997 119 L CA -1.040 53.879 54.840 0.132 0.000 0.818 119 L CB 1.501 43.657 42.059 0.163 0.000 1.310 119 L HN 0.564 nan 8.230 nan 0.000 0.416 120 L N -0.862 120.430 121.223 0.114 0.000 2.671 120 L HA 0.539 4.879 4.340 -0.001 0.000 0.259 120 L C -0.454 176.550 176.870 0.223 0.000 1.021 120 L CA -0.537 54.395 54.840 0.153 0.000 0.871 120 L CB 1.716 43.797 42.059 0.037 0.000 1.472 120 L HN 0.819 nan 8.230 nan 0.000 0.410 121 W N 0.066 121.399 121.300 0.055 0.000 3.792 121 W HA 0.373 5.032 4.660 -0.001 0.000 0.217 121 W C -0.545 175.965 176.519 -0.014 0.000 1.098 121 W CA 0.243 57.605 57.345 0.027 0.000 1.657 121 W CB 0.674 30.161 29.460 0.045 0.000 0.773 121 W HN 0.713 nan 8.180 nan 0.000 0.836 122 E N 2.393 122.488 120.200 -0.176 0.000 2.220 122 E HA 0.355 4.704 4.350 -0.001 0.000 0.272 122 E C -0.407 176.001 176.600 -0.320 0.000 1.099 122 E CA 0.075 56.294 56.400 -0.302 0.000 0.907 122 E CB 0.796 30.471 29.700 -0.043 0.000 1.022 122 E HN 0.108 nan 8.360 nan 0.000 0.428 123 A N 4.056 126.534 122.820 -0.569 0.000 2.402 123 A HA 0.252 4.571 4.320 -0.001 0.000 0.291 123 A C -0.456 176.730 177.584 -0.663 0.000 1.051 123 A CA -0.776 50.792 52.037 -0.781 0.000 0.716 123 A CB 1.146 19.372 19.000 -1.291 0.000 1.223 123 A HN 0.657 nan 8.150 nan 0.000 0.425 124 E N 1.818 121.663 120.200 -0.592 0.000 2.398 124 E HA 0.235 4.585 4.350 -0.001 0.000 0.263 124 E C -0.441 176.051 176.600 -0.180 0.000 1.046 124 E CA -0.306 55.887 56.400 -0.345 0.000 0.908 124 E CB 0.538 30.039 29.700 -0.332 0.000 0.963 124 E HN 0.322 nan 8.360 nan 0.000 0.431 125 K N 3.988 124.342 120.400 -0.076 0.000 2.267 125 K HA 0.079 4.399 4.320 -0.001 0.000 0.282 125 K C -0.868 175.744 176.600 0.019 0.000 1.078 125 K CA -0.424 55.886 56.287 0.038 0.000 0.903 125 K CB 0.392 32.896 32.500 0.007 0.000 1.111 125 K HN 0.490 nan 8.250 nan 0.000 0.475 126 Y N 2.366 122.646 120.300 -0.033 0.000 2.717 126 Y HA 0.013 4.563 4.550 -0.001 0.000 0.330 126 Y C -0.264 175.619 175.900 -0.029 0.000 1.217 126 Y CA 0.272 58.352 58.100 -0.033 0.000 1.506 126 Y CB 0.559 39.012 38.460 -0.011 0.000 1.268 126 Y HN 0.240 nan 8.280 nan 0.000 0.561 127 V N 7.227 126.643 119.914 -0.831 0.000 2.443 127 V HA 0.592 4.711 4.120 -0.001 0.000 0.293 127 V C 0.009 175.562 176.094 -0.903 0.000 1.021 127 V CA -0.749 61.194 62.300 -0.594 0.000 0.848 127 V CB 0.977 32.614 31.823 -0.310 0.000 0.998 127 V HN 1.011 nan 8.190 nan 0.000 0.424 128 A N 8.144 130.631 122.820 -0.554 0.000 2.332 128 A HA 0.755 5.075 4.320 -0.001 0.000 0.258 128 A C -2.193 175.293 177.584 -0.163 0.000 1.087 128 A CA -1.301 50.568 52.037 -0.280 0.000 0.802 128 A CB 0.048 19.058 19.000 0.016 0.000 1.042 128 A HN 0.625 nan 8.150 nan 0.000 0.489 129 P HA 0.076 nan 4.420 nan 0.000 0.269 129 P C -2.000 175.281 177.300 -0.032 0.000 1.215 129 P CA -1.055 62.017 63.100 -0.047 0.000 0.780 129 P CB 0.114 31.809 31.700 -0.008 0.000 0.898 130 P HA -0.222 nan 4.420 nan 0.000 0.216 130 P C 0.978 178.279 177.300 0.001 0.000 1.154 130 P CA 1.895 64.987 63.100 -0.014 0.000 0.865 130 P CB -0.081 31.612 31.700 -0.011 0.000 0.789 131 E N -0.628 119.577 120.200 0.008 0.000 2.265 131 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 131 E C 1.501 178.119 176.600 0.030 0.000 0.996 131 E CA 0.785 57.196 56.400 0.019 0.000 0.832 131 E CB -0.799 28.915 29.700 0.023 0.000 0.756 131 E HN 0.261 nan 8.360 nan 0.000 0.491 132 L N 0.180 121.419 121.223 0.028 0.000 2.693 132 L HA 0.195 4.535 4.340 -0.001 0.000 0.235 132 L C 0.223 177.119 176.870 0.044 0.000 1.127 132 L CA 0.137 55.003 54.840 0.044 0.000 0.914 132 L CB 0.064 42.139 42.059 0.027 0.000 1.193 132 L HN -0.118 nan 8.230 nan 0.000 0.502 133 R N -0.520 119.998 120.500 0.030 0.000 2.539 133 R HA 0.314 4.653 4.340 -0.001 0.000 0.275 133 R C 0.497 176.828 176.300 0.051 0.000 1.077 133 R CA -0.102 56.020 56.100 0.037 0.000 1.097 133 R CB 0.922 31.230 30.300 0.014 0.000 1.018 133 R HN 0.021 nan 8.270 nan 0.000 0.483 134 S N 0.616 116.358 115.700 0.070 0.000 2.610 134 S HA 0.106 4.575 4.470 -0.001 0.000 0.273 134 S C 0.781 175.414 174.600 0.055 0.000 1.274 134 S CA -0.598 57.645 58.200 0.073 0.000 1.023 134 S CB 0.914 64.180 63.200 0.109 0.000 0.962 134 S HN 0.547 nan 8.310 nan 0.000 0.523 135 K N 2.383 122.811 120.400 0.047 0.000 2.439 135 K HA 0.167 4.486 4.320 -0.001 0.000 0.197 135 K C -0.072 176.554 176.600 0.042 0.000 1.041 135 K CA 0.622 56.932 56.287 0.037 0.000 0.970 135 K CB -0.120 32.398 32.500 0.031 0.000 0.773 135 K HN 0.589 nan 8.250 nan 0.000 0.479 136 I N 2.409 123.014 120.570 0.057 0.000 2.291 136 I HA -0.015 4.155 4.170 -0.001 0.000 0.292 136 I C 1.294 177.446 176.117 0.059 0.000 1.064 136 I CA -0.210 61.127 61.300 0.062 0.000 1.269 136 I CB 0.846 38.897 38.000 0.085 0.000 1.418 136 I HN 0.058 nan 8.210 nan 0.000 0.485 137 L N 4.296 125.544 121.223 0.043 0.000 2.129 137 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 137 L C 2.429 179.320 176.870 0.035 0.000 1.087 137 L CA 1.691 56.551 54.840 0.035 0.000 0.757 137 L CB -0.906 41.167 42.059 0.023 0.000 0.896 137 L HN 0.742 nan 8.230 nan 0.000 0.434 138 T N -3.005 111.572 114.554 0.039 0.000 3.118 138 T HA -0.090 4.260 4.350 -0.001 0.000 0.260 138 T C 1.053 175.780 174.700 0.046 0.000 1.139 138 T CA 0.011 62.129 62.100 0.030 0.000 1.085 138 T CB -0.161 68.721 68.868 0.023 0.000 0.934 138 T HN 0.196 nan 8.240 nan 0.000 0.518 139 R N 1.780 122.327 120.500 0.079 0.000 2.215 139 R HA 0.324 4.663 4.340 -0.001 0.000 0.336 139 R C -2.230 174.147 176.300 0.129 0.000 0.996 139 R CA -2.147 54.028 56.100 0.126 0.000 0.847 139 R CB 1.045 31.459 30.300 0.190 0.000 1.127 139 R HN -0.007 nan 8.270 nan 0.000 0.465 140 P HA -0.071 nan 4.420 nan 0.000 0.215 140 P C -0.492 176.908 177.300 0.167 0.000 1.153 140 P CA 1.080 64.265 63.100 0.142 0.000 0.853 140 P CB 0.404 32.220 31.700 0.193 0.000 0.788 141 S N -1.386 114.450 115.700 0.227 0.000 2.568 141 S HA 0.343 4.813 4.470 -0.001 0.000 0.293 141 S C -0.357 174.405 174.600 0.270 0.000 1.089 141 S CA -0.897 57.425 58.200 0.204 0.000 0.945 141 S CB 1.653 64.911 63.200 0.098 0.000 1.077 141 S HN -0.118 nan 8.310 nan 0.000 0.485 142 K N 1.440 121.953 120.400 0.190 0.000 2.319 142 K HA 0.117 4.437 4.320 -0.001 0.000 0.265 142 K C 0.160 176.745 176.600 -0.024 0.000 1.000 142 K CA -0.206 56.139 56.287 0.097 0.000 0.943 142 K CB 0.430 32.973 32.500 0.072 0.000 0.950 142 K HN 0.429 nan 8.250 nan 0.000 0.485 143 K N 3.430 123.605 120.400 -0.374 0.000 2.416 143 K HA 0.080 4.400 4.320 -0.001 0.000 0.283 143 K C -2.311 174.048 176.600 -0.401 0.000 1.037 143 K CA -1.327 54.411 56.287 -0.916 0.000 0.995 143 K CB 0.333 32.305 32.500 -0.881 0.000 0.938 143 K HN 0.180 nan 8.250 nan 0.000 0.475 144 P HA -0.058 nan 4.420 nan 0.000 0.269 144 P C -0.344 176.831 177.300 -0.208 0.000 1.217 144 P CA 0.055 62.988 63.100 -0.277 0.000 0.783 144 P CB 0.452 31.900 31.700 -0.420 0.000 0.898 145 L N 0.195 121.327 121.223 -0.152 0.000 2.848 145 L HA 0.264 4.604 4.340 -0.001 0.000 0.240 145 L C 0.611 177.405 176.870 -0.127 0.000 1.232 145 L CA 0.062 54.829 54.840 -0.122 0.000 1.031 145 L CB -0.301 41.709 42.059 -0.083 0.000 1.338 145 L HN 0.355 nan 8.230 nan 0.000 0.509 146 Q N 0.511 120.218 119.800 -0.155 0.000 2.340 146 Q HA 0.609 4.949 4.340 -0.001 0.000 0.268 146 Q C 0.481 176.383 176.000 -0.164 0.000 1.031 146 Q CA 0.345 56.054 55.803 -0.157 0.000 0.804 146 Q CB 1.967 30.604 28.738 -0.168 0.000 1.286 146 Q HN 0.279 nan 8.270 nan 0.000 0.448 147 G N 3.423 112.124 108.800 -0.166 0.000 2.581 147 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.291 147 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.291 147 G C -0.506 174.292 174.900 -0.171 0.000 1.277 147 G CA 0.059 45.060 45.100 -0.165 0.000 0.959 147 G HN 0.700 nan 8.290 nan 0.000 0.554 148 I N 2.214 122.687 120.570 -0.161 0.000 2.503 148 I HA 0.308 4.477 4.170 -0.001 0.000 0.277 148 I C -2.256 173.880 176.117 0.033 0.000 1.078 148 I CA -2.037 59.150 61.300 -0.188 0.000 1.184 148 I CB 0.692 38.513 38.000 -0.299 0.000 1.353 148 I HN 0.080 nan 8.210 nan 0.000 0.490 149 P HA -0.006 nan 4.420 nan 0.000 0.260 149 P C 0.148 177.694 177.300 0.410 0.000 1.185 149 P CA 0.120 63.316 63.100 0.161 0.000 0.763 149 P CB 0.391 32.125 31.700 0.057 0.000 0.776 150 V N 1.831 121.909 119.914 0.274 0.000 2.834 150 V HA 0.231 4.351 4.120 -0.001 0.000 0.301 150 V C 1.233 177.444 176.094 0.195 0.000 1.066 150 V CA -0.074 62.322 62.300 0.159 0.000 1.052 150 V CB 1.142 32.959 31.823 -0.011 0.000 1.021 150 V HN 0.401 nan 8.190 nan 0.000 0.480 151 K N 2.220 122.679 120.400 0.098 0.000 2.098 151 K HA 0.173 4.493 4.320 -0.001 0.000 0.203 151 K C 0.661 177.207 176.600 -0.090 0.000 1.051 151 K CA 1.229 57.361 56.287 -0.258 0.000 0.957 151 K CB 0.137 32.596 32.500 -0.068 0.000 0.738 151 K HN 0.930 nan 8.250 nan 0.000 0.447 152 R N -0.858 119.722 120.500 0.134 0.000 2.752 152 R HA 0.302 4.642 4.340 -0.001 0.000 0.277 152 R C -1.131 175.302 176.300 0.221 0.000 1.024 152 R CA -0.861 55.320 56.100 0.134 0.000 0.866 152 R CB 0.402 30.700 30.300 -0.005 0.000 1.278 152 R HN -0.058 nan 8.270 nan 0.000 0.473 153 I N 0.500 121.127 120.570 0.095 0.000 2.882 153 I HA 0.030 4.200 4.170 -0.001 0.000 0.286 153 I C -0.265 175.719 176.117 -0.221 0.000 1.139 153 I CA 0.639 61.803 61.300 -0.227 0.000 1.379 153 I CB 1.219 39.081 38.000 -0.230 0.000 1.410 153 I HN 0.911 nan 8.210 nan 0.000 0.594 154 D N 2.541 122.728 120.400 -0.355 0.000 3.208 154 D HA 0.135 4.774 4.640 -0.001 0.000 0.281 154 D C -0.372 175.789 176.300 -0.232 0.000 1.328 154 D CA 0.367 54.192 54.000 -0.290 0.000 1.102 154 D CB 0.344 40.956 40.800 -0.313 0.000 1.267 154 D HN 0.674 nan 8.370 nan 0.000 0.405 155 H N -1.451 117.435 119.070 -0.306 0.000 2.933 155 H HA 0.520 5.075 4.556 -0.001 0.000 0.310 155 H C -1.773 173.447 175.328 -0.180 0.000 1.351 155 H CA -1.023 54.878 56.048 -0.245 0.000 1.137 155 H CB 0.907 30.469 29.762 -0.334 0.000 1.853 155 H HN 0.173 nan 8.280 nan 0.000 0.539 156 L N 1.493 122.709 121.223 -0.011 0.000 2.401 156 L HA 0.485 4.825 4.340 -0.001 0.000 0.266 156 L C -1.299 175.497 176.870 -0.123 0.000 0.991 156 L CA -0.480 54.279 54.840 -0.135 0.000 0.818 156 L CB 1.989 43.952 42.059 -0.161 0.000 1.321 156 L HN 0.782 nan 8.230 nan 0.000 0.413 157 N N 4.825 123.334 118.700 -0.318 0.000 2.491 157 N HA 0.481 5.220 4.740 -0.001 0.000 0.274 157 N C -1.335 173.981 175.510 -0.324 0.000 1.023 157 N CA -0.313 52.509 53.050 -0.381 0.000 0.902 157 N CB 1.115 39.209 38.487 -0.655 0.000 1.267 157 N HN 0.717 nan 8.380 nan 0.000 0.503 161 S N 1.175 116.922 115.700 0.077 0.000 2.527 161 S HA 0.220 4.689 4.470 -0.001 0.000 0.222 161 S C 0.158 174.781 174.600 0.038 0.000 0.985 161 S CA 0.735 58.972 58.200 0.062 0.000 0.921 161 S CB -0.159 63.089 63.200 0.079 0.000 0.772 161 S HN 0.670 nan 8.310 nan 0.000 0.529 162 D N 0.446 120.866 120.400 0.033 0.000 2.319 162 D HA 0.266 4.906 4.640 -0.001 0.000 0.237 162 D C 0.686 176.992 176.300 0.009 0.000 1.353 162 D CA -0.358 53.653 54.000 0.018 0.000 0.992 162 D CB 1.461 42.269 40.800 0.014 0.000 1.368 162 D HN -0.050 nan 8.370 nan 0.000 0.564 163 V N 2.521 122.427 119.914 -0.014 0.000 2.343 163 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 163 V C 2.381 178.451 176.094 -0.040 0.000 1.051 163 V CA 2.182 64.450 62.300 -0.053 0.000 1.036 163 V CB -0.524 31.246 31.823 -0.089 0.000 0.654 163 V HN 0.561 nan 8.190 nan 0.000 0.451 164 T N 0.409 114.952 114.554 -0.018 0.000 2.788 164 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 164 T C 2.064 176.766 174.700 0.003 0.000 1.044 164 T CA 1.546 63.641 62.100 -0.008 0.000 1.139 164 T CB -0.422 68.447 68.868 0.002 0.000 0.867 164 T HN 0.580 nan 8.240 nan 0.000 0.454 165 A N 0.991 123.817 122.820 0.010 0.000 1.877 165 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 165 A C 2.591 180.201 177.584 0.044 0.000 1.186 165 A CA 1.458 53.508 52.037 0.020 0.000 0.620 165 A CB -0.999 18.015 19.000 0.022 0.000 0.822 165 A HN 0.364 nan 8.150 nan 0.000 0.443 166 V N 0.268 120.217 119.914 0.058 0.000 2.307 166 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 166 V C 2.530 178.718 176.094 0.157 0.000 1.045 166 V CA 2.309 64.681 62.300 0.120 0.000 1.024 166 V CB -0.680 31.189 31.823 0.077 0.000 0.651 166 V HN 0.703 nan 8.190 nan 0.000 0.449 167 K N 0.103 120.530 120.400 0.044 0.000 2.032 167 K HA -0.268 4.052 4.320 -0.001 0.000 0.209 167 K C 1.841 178.486 176.600 0.074 0.000 1.048 167 K CA 2.148 58.453 56.287 0.030 0.000 0.927 167 K CB -0.292 32.195 32.500 -0.023 0.000 0.712 167 K HN 0.442 nan 8.250 nan 0.000 0.441 168 D N 0.051 120.471 120.400 0.034 0.000 2.149 168 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 168 D C 1.952 178.224 176.300 -0.046 0.000 0.990 168 D CA 1.075 55.069 54.000 -0.010 0.000 0.839 168 D CB -0.319 40.460 40.800 -0.035 0.000 0.948 168 D HN 0.208 nan 8.370 nan 0.000 0.460 169 S N -0.514 115.184 115.700 -0.004 0.000 2.343 169 S HA -0.153 4.317 4.470 -0.001 0.000 0.219 169 S C 1.947 176.508 174.600 -0.066 0.000 1.033 169 S CA 0.842 59.013 58.200 -0.049 0.000 1.014 169 S CB -0.453 62.752 63.200 0.008 0.000 0.915 169 S HN 0.108 nan 8.310 nan 0.000 0.435 170 F N 1.930 121.837 119.950 -0.073 0.000 2.126 170 F HA -0.036 4.490 4.527 -0.001 0.000 0.299 170 F C 2.590 178.405 175.800 0.026 0.000 1.096 170 F CA 1.664 59.580 58.000 -0.140 0.000 1.255 170 F CB -0.458 38.309 39.000 -0.390 0.000 0.997 170 F HN 0.332 nan 8.300 nan 0.000 0.479 171 E N -0.071 120.246 120.200 0.194 0.000 2.015 171 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 171 E C 2.342 178.984 176.600 0.071 0.000 0.991 171 E CA 1.218 57.709 56.400 0.152 0.000 0.802 171 E CB -0.217 29.535 29.700 0.087 0.000 0.759 171 E HN 0.398 nan 8.360 nan 0.000 0.447 172 R N -0.177 120.303 120.500 -0.034 0.000 2.090 172 R HA -0.050 4.289 4.340 -0.001 0.000 0.228 172 R C 2.073 178.335 176.300 -0.063 0.000 1.110 172 R CA 1.228 57.263 56.100 -0.108 0.000 0.973 172 R CB -0.216 29.932 30.300 -0.254 0.000 0.869 172 R HN 0.369 nan 8.270 nan 0.000 0.440 173 H N -0.616 118.438 119.070 -0.026 0.000 2.520 173 H HA 0.171 4.726 4.556 -0.001 0.000 0.279 173 H C 1.657 176.953 175.328 -0.053 0.000 0.990 173 H CA 0.392 56.396 56.048 -0.074 0.000 1.288 173 H CB 0.518 30.193 29.762 -0.145 0.000 1.446 173 H HN 0.022 nan 8.280 nan 0.000 0.538 174 L N -1.084 120.221 121.223 0.138 0.000 2.638 174 L HA 0.279 4.619 4.340 -0.001 0.000 0.232 174 L C 1.331 178.369 176.870 0.279 0.000 1.099 174 L CA 0.525 55.493 54.840 0.214 0.000 0.883 174 L CB 0.710 42.938 42.059 0.282 0.000 1.136 174 L HN 0.467 nan 8.230 nan 0.000 0.492 175 G N 0.295 109.223 108.800 0.213 0.000 2.143 175 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.249 175 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.249 175 G C 0.141 175.118 174.900 0.129 0.000 0.981 175 G CA -0.310 44.855 45.100 0.109 0.000 0.665 175 G HN 0.110 nan 8.290 nan 0.000 0.528 176 F N 1.120 121.106 119.950 0.061 0.000 2.490 176 F HA 0.543 5.070 4.527 -0.001 0.000 0.336 176 F C 1.464 177.283 175.800 0.033 0.000 1.178 176 F CA 0.307 58.350 58.000 0.072 0.000 1.301 176 F CB 0.570 39.665 39.000 0.159 0.000 1.175 176 F HN 0.440 nan 8.300 nan 0.000 0.593 177 R N -0.602 120.002 120.500 0.173 0.000 2.778 177 R HA 0.658 4.998 4.340 -0.001 0.000 0.277 177 R C -1.435 174.947 176.300 0.136 0.000 0.977 177 R CA -0.839 55.325 56.100 0.107 0.000 0.950 177 R CB 1.232 31.554 30.300 0.037 0.000 1.165 177 R HN 0.498 nan 8.270 nan 0.000 0.474 178 T N 1.909 116.531 114.554 0.113 0.000 2.753 178 T HA 0.107 4.456 4.350 -0.001 0.000 0.297 178 T C 1.158 175.936 174.700 0.130 0.000 0.981 178 T CA -0.377 61.794 62.100 0.119 0.000 0.956 178 T CB 1.434 70.362 68.868 0.099 0.000 0.936 178 T HN 0.780 nan 8.240 nan 0.000 0.463 179 T N 1.036 115.670 114.554 0.134 0.000 2.896 179 T HA 0.142 4.491 4.350 -0.001 0.000 0.263 179 T C 0.467 175.312 174.700 0.242 0.000 1.050 179 T CA 0.471 62.657 62.100 0.142 0.000 1.140 179 T CB 0.211 69.053 68.868 -0.044 0.000 0.877 179 T HN 0.598 nan 8.240 nan 0.000 0.457 180 E N 0.333 120.708 120.200 0.292 0.000 2.390 180 E HA 0.632 4.982 4.350 -0.001 0.000 0.277 180 E C -1.105 175.794 176.600 0.497 0.000 0.939 180 E CA -1.188 55.427 56.400 0.358 0.000 0.769 180 E CB 2.493 32.361 29.700 0.280 0.000 1.251 180 E HN 0.512 nan 8.360 nan 0.000 0.450 181 R N -0.878 119.916 120.500 0.491 0.000 2.710 181 R HA 0.706 5.046 4.340 -0.001 0.000 0.270 181 R C -1.747 174.838 176.300 0.475 0.000 1.021 181 R CA -0.853 55.538 56.100 0.486 0.000 0.889 181 R CB 1.183 31.636 30.300 0.256 0.000 1.243 181 R HN 0.212 nan 8.270 nan 0.000 0.464 182 V N 1.950 122.113 119.914 0.416 0.000 2.540 182 V HA 0.568 4.688 4.120 -0.001 0.000 0.302 182 V C -0.233 175.986 176.094 0.209 0.000 1.035 182 V CA -0.617 61.876 62.300 0.322 0.000 0.873 182 V CB 1.702 33.707 31.823 0.303 0.000 0.992 182 V HN 0.664 nan 8.190 nan 0.000 0.428 183 V N 0.589 120.611 119.914 0.180 0.000 2.864 183 V HA 0.766 4.886 4.120 -0.001 0.000 0.314 183 V C -0.941 175.217 176.094 0.107 0.000 1.073 183 V CA -0.600 61.774 62.300 0.122 0.000 0.956 183 V CB 2.291 34.174 31.823 0.100 0.000 1.023 183 V HN 0.787 nan 8.190 nan 0.000 0.435 184 D N 1.781 122.231 120.400 0.083 0.000 2.420 184 D HA 0.558 5.198 4.640 -0.001 0.000 0.255 184 D C 0.658 176.990 176.300 0.053 0.000 1.185 184 D CA 1.146 55.187 54.000 0.068 0.000 0.904 184 D CB 1.079 41.919 40.800 0.066 0.000 1.102 184 D HN 1.402 nan 8.370 nan 0.000 0.534 185 G N 4.806 113.635 108.800 0.048 0.000 2.557 185 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.292 185 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.292 185 G C 0.689 175.613 174.900 0.039 0.000 1.162 185 G CA -0.003 45.120 45.100 0.037 0.000 0.964 185 G HN 0.537 nan 8.290 nan 0.000 0.541 186 N N 0.765 119.485 118.700 0.034 0.000 2.251 186 N HA 0.315 5.055 4.740 -0.001 0.000 0.217 186 N C -0.179 175.351 175.510 0.034 0.000 1.124 186 N CA 0.607 53.677 53.050 0.032 0.000 0.843 186 N CB 1.492 39.994 38.487 0.025 0.000 1.024 186 N HN 0.393 nan 8.380 nan 0.000 0.501 187 V N 1.202 121.140 119.914 0.040 0.000 2.495 187 V HA 0.227 4.346 4.120 -0.001 0.000 0.298 187 V C 0.151 176.273 176.094 0.048 0.000 1.031 187 V CA -0.907 61.417 62.300 0.040 0.000 0.871 187 V CB 2.384 34.231 31.823 0.040 0.000 0.988 187 V HN 0.026 nan 8.190 nan 0.000 0.432 188 E N 4.296 124.518 120.200 0.038 0.000 2.223 188 E HA 0.271 4.620 4.350 -0.001 0.000 0.282 188 E C 0.563 177.176 176.600 0.022 0.000 1.046 188 E CA -0.127 56.296 56.400 0.038 0.000 0.857 188 E CB 1.187 30.899 29.700 0.019 0.000 1.055 188 E HN 0.771 nan 8.360 nan 0.000 0.409 189 I N -0.643 119.950 120.570 0.039 0.000 4.082 189 I HA 0.408 4.578 4.170 -0.001 0.000 0.337 189 I C 0.510 176.608 176.117 -0.032 0.000 1.352 189 I CA -0.377 60.939 61.300 0.027 0.000 1.097 189 I CB 0.908 38.957 38.000 0.081 0.000 1.048 189 I HN 0.342 nan 8.210 nan 0.000 0.393 190 G N 1.292 110.043 108.800 -0.081 0.000 2.761 190 G HA2 0.720 4.679 3.960 -0.001 0.000 0.296 190 G HA3 0.720 4.679 3.960 -0.001 0.000 0.296 190 G C -1.728 172.875 174.900 -0.495 0.000 1.416 190 G CA -0.161 44.718 45.100 -0.368 0.000 1.105 190 G HN 0.370 nan 8.290 nan 0.000 0.565 191 A N 1.875 124.125 122.820 -0.951 0.000 2.427 191 A HA 0.873 5.193 4.320 -0.001 0.000 0.298 191 A C -1.042 176.016 177.584 -0.878 0.000 1.036 191 A CA -0.711 50.990 52.037 -0.560 0.000 0.701 191 A CB 1.460 20.289 19.000 -0.285 0.000 1.250 191 A HN 0.646 nan 8.150 nan 0.000 0.412 195 S N 1.251 116.641 115.700 -0.518 0.000 2.780 195 S HA 0.386 4.855 4.470 -0.001 0.000 0.248 195 S C 0.067 174.555 174.600 -0.187 0.000 1.036 195 S CA 0.117 57.996 58.200 -0.534 0.000 1.061 195 S CB -0.607 62.058 63.200 -0.892 0.000 1.037 195 S HN 0.957 nan 8.310 nan 0.000 0.584 196 N N 0.362 119.002 118.700 -0.100 0.000 3.506 196 N HA 0.425 5.164 4.740 -0.001 0.000 0.331 196 N C 0.356 175.877 175.510 0.019 0.000 1.631 196 N CA -0.990 52.061 53.050 0.001 0.000 0.786 196 N CB -0.302 38.185 38.487 -0.000 0.000 2.023 196 N HN -0.042 nan 8.380 nan 0.000 0.621 197 L N -0.466 120.777 121.223 0.034 0.000 2.191 197 L HA 0.109 4.448 4.340 -0.001 0.000 0.212 197 L C 0.445 177.365 176.870 0.084 0.000 1.103 197 L CA 0.690 55.565 54.840 0.057 0.000 0.769 197 L CB -0.561 41.513 42.059 0.026 0.000 0.908 197 L HN 0.349 nan 8.230 nan 0.000 0.438 198 L N -0.687 120.560 121.223 0.040 0.000 2.467 198 L HA 0.033 4.372 4.340 -0.001 0.000 0.270 198 L C 1.760 178.676 176.870 0.078 0.000 1.205 198 L CA 0.040 54.919 54.840 0.064 0.000 0.828 198 L CB 0.457 42.502 42.059 -0.022 0.000 1.101 198 L HN 0.044 nan 8.230 nan 0.000 0.479 199 G N 0.555 109.481 108.800 0.209 0.000 2.432 199 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.219 199 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.219 199 G C 0.417 175.438 174.900 0.202 0.000 1.135 199 G CA 0.728 45.923 45.100 0.158 0.000 0.767 199 G HN 0.834 nan 8.290 nan 0.000 0.550 200 H N -2.868 116.230 119.070 0.047 0.000 3.043 200 H HA 0.344 4.900 4.556 -0.001 0.000 0.317 200 H C -0.691 174.661 175.328 0.039 0.000 1.321 200 H CA -0.568 55.520 56.048 0.067 0.000 1.243 200 H CB 0.478 30.328 29.762 0.147 0.000 1.924 200 H HN 0.090 nan 8.280 nan 0.000 0.527 201 E N 0.802 121.008 120.200 0.010 0.000 2.536 201 E HA 0.267 4.616 4.350 -0.001 0.000 0.220 201 E C -0.470 176.154 176.600 0.040 0.000 0.876 201 E CA 0.171 56.559 56.400 -0.020 0.000 1.190 201 E CB 1.873 31.630 29.700 0.096 0.000 1.191 201 E HN 0.289 nan 8.360 nan 0.000 0.557 202 V N 1.242 121.180 119.914 0.039 0.000 2.623 202 V HA 0.655 4.774 4.120 -0.001 0.000 0.304 202 V C -0.758 175.197 176.094 -0.232 0.000 1.054 202 V CA -0.821 61.366 62.300 -0.188 0.000 0.882 202 V CB 1.609 33.083 31.823 -0.582 0.000 1.002 202 V HN 0.154 nan 8.190 nan 0.000 0.424 203 A N 2.932 125.585 122.820 -0.279 0.000 2.384 203 A HA 0.962 5.281 4.320 -0.001 0.000 0.312 203 A C -0.662 176.553 177.584 -0.615 0.000 1.113 203 A CA -0.450 51.256 52.037 -0.551 0.000 0.779 203 A CB 2.031 20.683 19.000 -0.580 0.000 1.307 203 A HN 1.111 nan 8.150 nan 0.000 0.436 210 G N 0.433 109.282 108.800 0.082 0.000 2.143 210 G HA2 0.116 4.076 3.960 -0.001 0.000 0.249 210 G HA3 0.116 4.076 3.960 -0.001 0.000 0.249 210 G C 0.591 175.528 174.900 0.062 0.000 0.981 210 G CA 0.047 45.192 45.100 0.075 0.000 0.665 210 G HN 1.374 nan 8.290 nan 0.000 0.528 211 G N -0.702 108.114 108.800 0.026 0.000 2.531 211 G HA2 0.863 4.822 3.960 -0.001 0.000 0.313 211 G HA3 0.863 4.822 3.960 -0.001 0.000 0.313 211 G C -0.434 174.465 174.900 -0.001 0.000 1.238 211 G CA 0.076 45.148 45.100 -0.046 0.000 0.994 211 G HN 1.652 nan 8.290 nan 0.000 0.493 212 H N -4.667 114.366 119.070 -0.062 0.000 3.017 212 H HA 0.525 5.080 4.556 -0.001 0.000 0.346 212 H C 0.454 175.682 175.328 -0.168 0.000 1.286 212 H CA -0.494 55.501 56.048 -0.089 0.000 1.120 212 H CB 1.108 30.824 29.762 -0.077 0.000 1.860 212 H HN 1.572 nan 8.280 nan 0.000 0.542 213 G N 0.595 109.315 108.800 -0.133 0.000 2.225 213 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.267 213 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.267 213 G C -0.246 174.435 174.900 -0.364 0.000 1.024 213 G CA 0.635 45.396 45.100 -0.565 0.000 0.784 213 G HN 0.739 nan 8.290 nan 0.000 0.507 214 K N -1.101 119.236 120.400 -0.105 0.000 2.132 214 K HA 0.700 5.019 4.320 -0.001 0.000 0.241 214 K C -0.138 176.505 176.600 0.070 0.000 1.000 214 K CA -1.080 55.177 56.287 -0.049 0.000 0.911 214 K CB 1.589 34.006 32.500 -0.139 0.000 1.093 214 K HN 0.158 nan 8.250 nan 0.000 0.460 215 L N 1.698 122.904 121.223 -0.029 0.000 2.282 215 L HA 0.167 4.507 4.340 -0.001 0.000 0.288 215 L C 1.081 177.896 176.870 -0.091 0.000 1.033 215 L CA 0.133 54.947 54.840 -0.044 0.000 0.807 215 L CB 0.840 42.867 42.059 -0.053 0.000 1.209 215 L HN 0.657 nan 8.230 nan 0.000 0.423 216 H N 4.792 123.768 119.070 -0.157 0.000 2.344 216 H HA 0.128 4.683 4.556 -0.001 0.000 0.307 216 H C -0.532 174.804 175.328 0.013 0.000 1.057 216 H CA 1.406 57.368 56.048 -0.143 0.000 1.373 216 H CB 0.444 30.090 29.762 -0.194 0.000 1.421 216 H HN 0.802 nan 8.280 nan 0.000 0.532 217 H N -1.726 117.408 119.070 0.107 0.000 3.024 217 H HA 0.289 4.845 4.556 -0.001 0.000 0.324 217 H C -2.013 173.362 175.328 0.078 0.000 1.347 217 H CA -0.930 55.188 56.048 0.116 0.000 1.182 217 H CB 0.839 30.755 29.762 0.256 0.000 1.889 217 H HN 0.168 nan 8.280 nan 0.000 0.528 218 L N 1.880 123.226 121.223 0.206 0.000 2.341 218 L HA 0.793 5.132 4.340 -0.001 0.000 0.278 218 L C -0.751 176.161 176.870 0.070 0.000 1.005 218 L CA -0.240 54.612 54.840 0.020 0.000 0.818 218 L CB 1.292 43.383 42.059 0.053 0.000 1.259 218 L HN 0.908 nan 8.230 nan 0.000 0.418 219 A N 4.285 126.937 122.820 -0.280 0.000 2.337 219 A HA 0.819 5.139 4.320 -0.001 0.000 0.329 219 A C -1.397 175.876 177.584 -0.518 0.000 1.146 219 A CA -0.356 51.516 52.037 -0.277 0.000 0.800 219 A CB 0.581 19.186 19.000 -0.658 0.000 1.220 219 A HN 0.566 nan 8.150 nan 0.000 0.472 220 F N 0.400 120.371 119.950 0.034 0.000 2.532 220 F HA 0.534 5.061 4.527 -0.001 0.000 0.321 220 F C -0.356 175.474 175.800 0.051 0.000 1.089 220 F CA -0.506 57.512 58.000 0.031 0.000 0.926 220 F CB 1.948 40.973 39.000 0.043 0.000 1.168 220 F HN 0.583 nan 8.300 nan 0.000 0.459 221 F N 2.668 122.650 119.950 0.053 0.000 2.411 221 F HA 0.312 4.839 4.527 -0.001 0.000 0.350 221 F C -0.435 175.435 175.800 0.117 0.000 1.114 221 F CA -0.182 57.877 58.000 0.098 0.000 1.135 221 F CB 0.547 39.563 39.000 0.027 0.000 1.120 221 F HN 0.478 nan 8.300 nan 0.000 0.495 222 Y N 3.081 123.170 120.300 -0.351 0.000 2.506 222 Y HA 0.254 4.804 4.550 -0.001 0.000 0.287 222 Y C 2.030 177.512 175.900 -0.696 0.000 1.147 222 Y CA 0.356 58.300 58.100 -0.260 0.000 1.241 222 Y CB -0.279 38.169 38.460 -0.021 0.000 1.279 222 Y HN 0.744 nan 8.280 nan 0.000 0.527 223 G N -0.164 108.054 108.800 -0.971 0.000 2.176 223 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.253 223 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.253 223 G C 0.147 174.918 174.900 -0.216 0.000 0.979 223 G CA 0.563 45.214 45.100 -0.748 0.000 0.641 223 G HN 0.314 nan 8.290 nan 0.000 0.530 224 T N -0.117 114.313 114.554 -0.207 0.000 2.881 224 T HA 0.572 4.921 4.350 -0.001 0.000 0.291 224 T C 1.449 175.995 174.700 -0.256 0.000 0.990 224 T CA 0.396 62.325 62.100 -0.285 0.000 0.976 224 T CB 1.476 69.972 68.868 -0.621 0.000 0.970 224 T HN 0.805 nan 8.240 nan 0.000 0.438 225 G N 1.561 110.239 108.800 -0.204 0.000 2.442 225 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 225 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 225 G C 1.373 176.165 174.900 -0.179 0.000 1.141 225 G CA 0.942 45.938 45.100 -0.174 0.000 0.763 225 G HN 0.610 nan 8.290 nan 0.000 0.554 226 Q N 0.242 119.909 119.800 -0.221 0.000 2.226 226 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 226 Q C 2.013 177.938 176.000 -0.126 0.000 0.975 226 Q CA 1.561 57.260 55.803 -0.174 0.000 0.866 226 Q CB -0.567 28.066 28.738 -0.175 0.000 0.915 226 Q HN 0.796 nan 8.270 nan 0.000 0.440 227 H N -1.222 117.670 119.070 -0.297 0.000 2.495 227 H HA 0.021 4.576 4.556 -0.001 0.000 0.287 227 H C 1.245 176.277 175.328 -0.493 0.000 1.033 227 H CA 0.458 56.177 56.048 -0.548 0.000 1.307 227 H CB 0.357 29.576 29.762 -0.906 0.000 1.401 227 H HN 0.287 nan 8.280 nan 0.000 0.555 228 N N 0.541 119.177 118.700 -0.106 0.000 2.300 228 N HA -0.051 4.689 4.740 -0.001 0.000 0.179 228 N C 1.765 177.238 175.510 -0.062 0.000 1.016 228 N CA 0.562 53.611 53.050 -0.001 0.000 0.876 228 N CB 0.109 38.586 38.487 -0.017 0.000 0.979 228 N HN 0.367 nan 8.380 nan 0.000 0.432 229 I N 0.862 121.373 120.570 -0.098 0.000 2.252 229 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 229 I C 1.333 177.389 176.117 -0.102 0.000 1.102 229 I CA 1.040 62.284 61.300 -0.093 0.000 1.385 229 I CB -0.123 37.821 38.000 -0.092 0.000 1.064 229 I HN -0.006 nan 8.210 nan 0.000 0.414 230 D N 1.201 121.523 120.400 -0.129 0.000 2.117 230 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 230 D C 2.266 178.426 176.300 -0.233 0.000 0.982 230 D CA 1.520 55.422 54.000 -0.163 0.000 0.828 230 D CB -0.191 40.496 40.800 -0.188 0.000 0.967 230 D HN 0.329 nan 8.370 nan 0.000 0.464 231 A N 0.792 123.455 122.820 -0.261 0.000 1.877 231 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 231 A C 2.433 179.754 177.584 -0.438 0.000 1.186 231 A CA 1.283 53.080 52.037 -0.401 0.000 0.620 231 A CB -0.895 18.045 19.000 -0.101 0.000 0.822 231 A HN 0.180 nan 8.150 nan 0.000 0.443 232 V N 0.333 120.195 119.914 -0.087 0.000 2.515 232 V HA -0.116 4.004 4.120 -0.001 0.000 0.250 232 V C 1.373 177.464 176.094 -0.004 0.000 1.058 232 V CA 1.839 64.184 62.300 0.075 0.000 1.064 232 V CB -0.466 31.402 31.823 0.076 0.000 0.675 232 V HN 0.728 nan 8.190 nan 0.000 0.461 236 R N 1.410 121.996 120.500 0.144 0.000 2.070 236 R HA -0.076 4.263 4.340 -0.001 0.000 0.233 236 R C 1.596 177.918 176.300 0.038 0.000 1.137 236 R CA 2.484 58.633 56.100 0.082 0.000 0.945 236 R CB -0.781 29.549 30.300 0.049 0.000 0.845 236 R HN 0.131 nan 8.270 nan 0.000 0.430 237 D N -1.198 119.208 120.400 0.010 0.000 2.317 237 D HA -0.082 4.557 4.640 -0.001 0.000 0.211 237 D C 0.252 176.404 176.300 -0.247 0.000 0.966 237 D CA 0.801 54.728 54.000 -0.122 0.000 0.876 237 D CB 0.191 40.879 40.800 -0.187 0.000 0.927 237 D HN 0.344 nan 8.370 nan 0.000 0.519 238 Y N 0.623 120.918 120.300 -0.008 0.000 2.658 238 Y HA 0.150 4.700 4.550 -0.001 0.000 0.276 238 Y C 0.063 176.003 175.900 0.067 0.000 1.167 238 Y CA -0.521 57.608 58.100 0.048 0.000 1.230 238 Y CB 0.247 38.745 38.460 0.063 0.000 1.144 238 Y HN -0.195 nan 8.280 nan 0.000 0.529 239 D N 0.747 121.224 120.400 0.127 0.000 2.699 239 D HA -0.191 4.448 4.640 -0.001 0.000 0.239 239 D C -0.461 175.910 176.300 0.119 0.000 1.136 239 D CA 0.671 54.736 54.000 0.109 0.000 0.668 239 D CB -0.712 40.148 40.800 0.100 0.000 1.060 239 D HN 0.214 nan 8.370 nan 0.000 0.429 240 I N 0.916 121.551 120.570 0.109 0.000 2.359 240 I HA 0.123 4.293 4.170 -0.001 0.000 0.294 240 I C 1.082 177.222 176.117 0.037 0.000 0.987 240 I CA -0.454 60.885 61.300 0.065 0.000 1.225 240 I CB 1.672 39.674 38.000 0.003 0.000 1.366 240 I HN 0.002 nan 8.210 nan 0.000 0.466 241 Q N 5.528 125.355 119.800 0.044 0.000 2.289 241 Q HA 0.283 4.623 4.340 -0.001 0.000 0.273 241 Q C -0.928 175.115 176.000 0.072 0.000 1.029 241 Q CA 0.050 55.912 55.803 0.098 0.000 0.896 241 Q CB 0.635 29.477 28.738 0.173 0.000 1.182 241 Q HN 0.461 nan 8.270 nan 0.000 0.385 242 I N 3.774 124.389 120.570 0.075 0.000 2.359 242 I HA 0.110 4.280 4.170 -0.001 0.000 0.294 242 I C 0.929 177.095 176.117 0.083 0.000 0.987 242 I CA -0.152 61.172 61.300 0.041 0.000 1.225 242 I CB 1.589 39.633 38.000 0.074 0.000 1.366 242 I HN 0.817 nan 8.210 nan 0.000 0.466 243 E N 5.172 125.386 120.200 0.023 0.000 2.110 243 E HA 0.325 4.675 4.350 -0.001 0.000 0.193 243 E C 0.196 176.890 176.600 0.157 0.000 0.950 243 E CA 0.312 56.769 56.400 0.096 0.000 0.840 243 E CB 0.602 30.259 29.700 -0.072 0.000 0.809 243 E HN 0.748 nan 8.360 nan 0.000 0.465 244 A N -0.540 122.409 122.820 0.215 0.000 2.608 244 A HA 0.610 4.930 4.320 -0.001 0.000 0.292 244 A C -0.196 177.572 177.584 0.307 0.000 1.066 244 A CA -0.184 52.023 52.037 0.284 0.000 0.676 244 A CB 1.141 20.339 19.000 0.331 0.000 1.277 244 A HN 0.482 nan 8.150 nan 0.000 0.413 245 G N -0.068 108.834 108.800 0.170 0.000 2.710 245 G HA2 0.215 4.174 3.960 -0.001 0.000 0.668 245 G HA3 0.215 4.174 3.960 -0.001 0.000 0.668 245 G C -3.211 171.602 174.900 -0.146 0.000 1.320 245 G CA -0.354 44.617 45.100 -0.214 0.000 0.860 245 G HN 0.941 nan 8.290 nan 0.000 0.538 246 P HA 0.493 nan 4.420 nan 0.000 0.276 246 P C -0.317 176.641 177.300 -0.572 0.000 1.230 246 P CA 0.088 62.932 63.100 -0.427 0.000 0.776 246 P CB 1.373 32.917 31.700 -0.260 0.000 0.888 247 D N 0.931 120.714 120.400 -1.027 0.000 2.970 247 D HA 0.273 4.912 4.640 -0.001 0.000 0.344 247 D C -1.528 174.248 176.300 -0.872 0.000 1.365 247 D CA -0.464 53.056 54.000 -0.801 0.000 0.910 247 D CB 1.485 41.935 40.800 -0.584 0.000 1.445 247 D HN 0.174 nan 8.370 nan 0.000 0.532 248 K N 0.844 121.041 120.400 -0.337 0.000 2.471 248 K HA 0.310 4.630 4.320 -0.001 0.000 0.252 248 K C -1.086 175.618 176.600 0.173 0.000 0.938 248 K CA -0.540 55.699 56.287 -0.081 0.000 0.796 248 K CB 0.952 33.409 32.500 -0.072 0.000 1.161 248 K HN 0.357 nan 8.250 nan 0.000 0.425 249 H N 2.505 121.754 119.070 0.298 0.000 2.722 249 H HA 0.059 4.614 4.556 -0.001 0.000 0.328 249 H C 1.196 176.483 175.328 -0.068 0.000 1.067 249 H CA 0.611 56.683 56.048 0.040 0.000 1.447 249 H CB 1.805 31.490 29.762 -0.128 0.000 1.469 249 H HN 1.014 nan 8.280 nan 0.000 0.544 250 G N 3.925 112.720 108.800 -0.007 0.000 2.422 250 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.218 250 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.218 250 G C 0.829 175.632 174.900 -0.162 0.000 1.146 250 G CA 0.032 45.122 45.100 -0.018 0.000 0.769 250 G HN 0.571 nan 8.290 nan 0.000 0.547 251 I N 2.147 122.359 120.570 -0.596 0.000 2.436 251 I HA 0.139 4.309 4.170 -0.001 0.000 0.289 251 I C 1.495 177.305 176.117 -0.512 0.000 1.083 251 I CA 1.012 61.821 61.300 -0.817 0.000 1.372 251 I CB 0.549 37.712 38.000 -1.396 0.000 1.408 251 I HN 0.413 nan 8.210 nan 0.000 0.516 252 T N 1.237 115.629 114.554 -0.269 0.000 6.412 252 T HA -0.310 4.040 4.350 -0.001 0.000 0.279 252 T C 0.507 175.294 174.700 0.146 0.000 2.177 252 T CA 0.789 62.860 62.100 -0.048 0.000 3.599 252 T CB -1.825 66.924 68.868 -0.198 0.000 1.259 252 T HN 0.777 nan 8.240 nan 0.000 1.146 253 Q N 0.646 120.502 119.800 0.092 0.000 2.423 253 Q HA -0.186 4.153 4.340 -0.001 0.000 0.332 253 Q C 0.028 176.104 176.000 0.127 0.000 1.355 253 Q CA 0.946 56.823 55.803 0.122 0.000 0.947 253 Q CB -2.138 26.693 28.738 0.155 0.000 1.189 253 Q HN 1.290 nan 8.270 nan 0.000 0.418 254 S N -0.831 114.944 115.700 0.126 0.000 2.472 254 S HA 0.491 4.960 4.470 -0.001 0.000 0.303 254 S C -0.232 174.304 174.600 -0.108 0.000 1.099 254 S CA -1.002 57.186 58.200 -0.020 0.000 1.077 254 S CB 2.078 65.421 63.200 0.237 0.000 1.031 254 S HN 0.284 nan 8.310 nan 0.000 0.487 255 Q N 2.402 121.980 119.800 -0.370 0.000 2.323 255 Q HA 0.381 4.721 4.340 -0.001 0.000 0.257 255 Q C -0.752 175.048 176.000 -0.334 0.000 1.022 255 Q CA -0.252 55.345 55.803 -0.343 0.000 0.919 255 Q CB 0.321 28.864 28.738 -0.326 0.000 1.220 255 Q HN 0.759 nan 8.270 nan 0.000 0.427 256 F N 1.245 120.971 119.950 -0.373 0.000 2.523 256 F HA 0.818 5.345 4.527 -0.001 0.000 0.329 256 F C -1.180 174.385 175.800 -0.392 0.000 1.061 256 F CA -1.689 56.058 58.000 -0.423 0.000 0.967 256 F CB 1.006 39.642 39.000 -0.606 0.000 1.218 256 F HN 0.296 nan 8.300 nan 0.000 0.480 257 L N 3.246 124.313 121.223 -0.262 0.000 2.661 257 L HA 0.480 4.820 4.340 -0.001 0.000 0.263 257 L C -2.376 174.372 176.870 -0.204 0.000 0.956 257 L CA -0.587 54.161 54.840 -0.152 0.000 0.918 257 L CB 1.174 43.227 42.059 -0.011 0.000 1.280 257 L HN 0.645 nan 8.230 nan 0.000 0.416 258 Y N 4.742 125.114 120.300 0.120 0.000 2.331 258 Y HA 0.759 5.309 4.550 -0.001 0.000 0.338 258 Y C 0.305 176.064 175.900 -0.236 0.000 0.992 258 Y CA -0.587 57.479 58.100 -0.056 0.000 1.121 258 Y CB 1.896 40.319 38.460 -0.063 0.000 1.184 258 Y HN 0.507 nan 8.280 nan 0.000 0.469 259 V N -0.465 119.317 119.914 -0.220 0.000 3.130 259 V HA 0.673 4.792 4.120 -0.001 0.000 0.310 259 V C -1.370 174.388 176.094 -0.561 0.000 1.158 259 V CA -1.480 60.567 62.300 -0.421 0.000 1.029 259 V CB 2.286 33.784 31.823 -0.542 0.000 1.057 259 V HN 0.405 nan 8.190 nan 0.000 0.436 260 F N 1.575 121.400 119.950 -0.208 0.000 2.427 260 F HA 0.696 5.222 4.527 -0.001 0.000 0.346 260 F C 0.479 176.031 175.800 -0.413 0.000 1.120 260 F CA -0.522 57.336 58.000 -0.237 0.000 1.033 260 F CB 1.502 40.386 39.000 -0.193 0.000 1.126 260 F HN 0.848 nan 8.300 nan 0.000 0.462 261 E N 3.795 123.737 120.200 -0.429 0.000 2.371 261 E HA 0.322 4.671 4.350 -0.001 0.000 0.257 261 E C -2.309 174.094 176.600 -0.328 0.000 1.134 261 E CA -1.699 54.172 56.400 -0.881 0.000 0.919 261 E CB 0.036 28.997 29.700 -1.232 0.000 1.025 261 E HN 0.238 nan 8.360 nan 0.000 0.438 262 P HA -0.194 nan 4.420 nan 0.000 0.218 262 P C 1.134 178.414 177.300 -0.034 0.000 1.152 262 P CA 2.158 65.225 63.100 -0.056 0.000 0.857 262 P CB 0.005 31.716 31.700 0.019 0.000 0.787 263 G N -2.285 106.497 108.800 -0.030 0.000 2.598 263 G HA2 0.155 4.115 3.960 -0.001 0.000 0.215 263 G HA3 0.155 4.115 3.960 -0.001 0.000 0.215 263 G C 1.166 176.079 174.900 0.021 0.000 1.131 263 G CA 0.705 45.812 45.100 0.012 0.000 0.785 263 G HN 0.472 nan 8.290 nan 0.000 0.539 264 G N -0.755 108.053 108.800 0.013 0.000 2.201 264 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.212 264 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.212 264 G C 0.155 175.168 174.900 0.188 0.000 0.994 264 G CA -0.069 45.067 45.100 0.061 0.000 0.644 264 G HN 0.578 nan 8.290 nan 0.000 0.508 265 N N 0.330 119.111 118.700 0.135 0.000 2.525 265 N HA 0.499 5.238 4.740 -0.001 0.000 0.271 265 N C 0.279 175.916 175.510 0.212 0.000 1.194 265 N CA -0.348 52.798 53.050 0.160 0.000 0.964 265 N CB 0.659 39.212 38.487 0.111 0.000 1.126 265 N HN 0.386 nan 8.380 nan 0.000 0.452 266 R N 2.352 122.981 120.500 0.214 0.000 2.265 266 R HA 0.313 4.653 4.340 -0.001 0.000 0.314 266 R C -1.079 175.302 176.300 0.134 0.000 1.053 266 R CA -0.306 55.844 56.100 0.084 0.000 0.931 266 R CB 0.320 30.621 30.300 0.003 0.000 1.024 266 R HN 0.479 nan 8.270 nan 0.000 0.457 267 I N 3.535 124.152 120.570 0.078 0.000 2.465 267 I HA 0.274 4.444 4.170 -0.001 0.000 0.291 267 I C -0.129 176.125 176.117 0.228 0.000 1.014 267 I CA -0.609 60.835 61.300 0.240 0.000 1.093 267 I CB 1.653 39.814 38.000 0.268 0.000 1.267 267 I HN 0.740 nan 8.210 nan 0.000 0.431 268 E N 5.994 126.367 120.200 0.289 0.000 2.179 268 E HA 0.478 4.828 4.350 -0.001 0.000 0.275 268 E C -1.604 175.122 176.600 0.209 0.000 0.945 268 E CA -0.682 55.805 56.400 0.145 0.000 0.792 268 E CB 1.654 31.413 29.700 0.098 0.000 1.125 268 E HN 0.299 nan 8.360 nan 0.000 0.397 269 L N 5.049 126.363 121.223 0.151 0.000 2.296 269 L HA 0.410 4.749 4.340 -0.001 0.000 0.286 269 L C -0.689 176.313 176.870 0.221 0.000 1.023 269 L CA -0.446 54.502 54.840 0.179 0.000 0.812 269 L CB 0.655 42.876 42.059 0.270 0.000 1.223 269 L HN 0.617 nan 8.230 nan 0.000 0.421 270 F N 1.905 121.900 119.950 0.075 0.000 2.427 270 F HA 0.647 5.174 4.527 -0.001 0.000 0.346 270 F C 0.843 176.691 175.800 0.079 0.000 1.120 270 F CA -0.234 57.851 58.000 0.142 0.000 1.033 270 F CB 1.739 40.901 39.000 0.270 0.000 1.126 270 F HN 0.553 nan 8.300 nan 0.000 0.462 271 G N 4.076 112.760 108.800 -0.194 0.000 3.086 271 G HA2 0.124 4.083 3.960 -0.001 0.000 0.159 271 G HA3 0.124 4.083 3.960 -0.001 0.000 0.159 271 G C -0.491 174.308 174.900 -0.169 0.000 1.654 271 G CA -0.568 44.440 45.100 -0.154 0.000 1.078 271 G HN 0.641 nan 8.290 nan 0.000 0.558 272 E N 0.216 120.332 120.200 -0.139 0.000 2.481 272 E HA 0.217 4.567 4.350 -0.001 0.000 0.263 272 E C 1.524 178.264 176.600 0.235 0.000 0.992 272 E CA 0.113 56.526 56.400 0.021 0.000 0.938 272 E CB 1.044 30.743 29.700 -0.002 0.000 0.933 272 E HN 0.425 nan 8.360 nan 0.000 0.453 273 A N 3.849 126.964 122.820 0.491 0.000 1.948 273 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 273 A C 1.420 179.270 177.584 0.443 0.000 1.177 273 A CA 1.882 54.309 52.037 0.649 0.000 0.636 273 A CB -1.056 18.201 19.000 0.428 0.000 0.815 273 A HN 1.016 nan 8.150 nan 0.000 0.449 274 G N -2.039 106.920 108.800 0.264 0.000 2.520 274 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 274 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 274 G C 0.024 175.061 174.900 0.229 0.000 1.161 274 G CA 0.183 45.415 45.100 0.221 0.000 0.946 274 G HN 1.311 nan 8.290 nan 0.000 0.565 275 Y N 2.044 122.428 120.300 0.140 0.000 2.383 275 Y HA 0.685 5.234 4.550 -0.001 0.000 0.344 275 Y C 0.599 176.571 175.900 0.120 0.000 0.986 275 Y CA -0.807 57.343 58.100 0.083 0.000 1.175 275 Y CB 0.335 38.812 38.460 0.029 0.000 1.152 275 Y HN 0.517 nan 8.280 nan 0.000 0.511 276 L N 6.537 127.491 121.223 -0.448 0.000 2.307 276 L HA 0.245 4.585 4.340 -0.001 0.000 0.282 276 L C -0.466 176.056 176.870 -0.580 0.000 1.051 276 L CA -0.904 53.776 54.840 -0.266 0.000 0.804 276 L CB 0.787 42.765 42.059 -0.135 0.000 1.197 276 L HN 0.641 nan 8.230 nan 0.000 0.431 277 H N 3.814 122.743 119.070 -0.235 0.000 2.923 277 H HA 0.107 4.662 4.556 -0.001 0.000 0.251 277 H C 0.478 175.771 175.328 -0.058 0.000 1.741 277 H CA -0.351 55.638 56.048 -0.099 0.000 1.387 277 H CB 0.434 30.250 29.762 0.090 0.000 1.740 277 H HN 0.395 nan 8.280 nan 0.000 0.544 278 L N 0.282 121.468 121.223 -0.062 0.000 2.072 278 L HA -0.054 4.286 4.340 -0.001 0.000 0.205 278 L C 0.992 177.889 176.870 0.045 0.000 1.079 278 L CA 0.972 55.806 54.840 -0.010 0.000 0.752 278 L CB -0.409 41.620 42.059 -0.050 0.000 0.906 278 L HN 0.539 nan 8.230 nan 0.000 0.436 279 D N 1.418 121.855 120.400 0.060 0.000 2.451 279 D HA -0.035 4.605 4.640 -0.001 0.000 0.254 279 D C -1.362 175.005 176.300 0.111 0.000 1.204 279 D CA -1.181 52.870 54.000 0.085 0.000 0.896 279 D CB 1.091 41.952 40.800 0.102 0.000 1.136 279 D HN 0.112 nan 8.370 nan 0.000 0.499 280 P HA -0.034 nan 4.420 nan 0.000 0.229 280 P C -0.215 177.143 177.300 0.096 0.000 1.160 280 P CA 0.639 63.805 63.100 0.110 0.000 0.777 280 P CB 0.311 32.077 31.700 0.111 0.000 0.814 281 D N -0.982 119.472 120.400 0.089 0.000 2.997 281 D HA 0.313 4.952 4.640 -0.001 0.000 0.362 281 D C -0.396 175.954 176.300 0.082 0.000 1.298 281 D CA -0.896 53.149 54.000 0.075 0.000 0.756 281 D CB -0.216 40.618 40.800 0.057 0.000 1.216 281 D HN -0.031 nan 8.370 nan 0.000 0.496 282 A N 0.587 123.475 122.820 0.114 0.000 2.401 282 A HA 0.377 4.697 4.320 -0.001 0.000 0.259 282 A C 0.642 178.292 177.584 0.110 0.000 1.103 282 A CA -0.369 51.740 52.037 0.120 0.000 0.789 282 A CB 0.668 19.775 19.000 0.179 0.000 1.035 282 A HN 0.182 nan 8.150 nan 0.000 0.491 283 E N 1.188 121.436 120.200 0.081 0.000 2.398 283 E HA 0.118 4.467 4.350 -0.001 0.000 0.263 283 E C 0.142 176.795 176.600 0.089 0.000 1.046 283 E CA 0.297 56.739 56.400 0.069 0.000 0.908 283 E CB 0.526 30.251 29.700 0.043 0.000 0.963 283 E HN 0.640 nan 8.360 nan 0.000 0.431 284 T N 3.787 118.395 114.554 0.089 0.000 2.902 284 T HA 0.037 4.386 4.350 -0.001 0.000 0.301 284 T C 0.298 175.054 174.700 0.092 0.000 1.012 284 T CA -0.092 62.076 62.100 0.113 0.000 1.151 284 T CB 0.311 69.244 68.868 0.109 0.000 0.946 284 T HN -0.017 nan 8.240 nan 0.000 0.542 285 K N 3.602 124.070 120.400 0.114 0.000 2.248 285 K HA 0.307 4.627 4.320 -0.001 0.000 0.281 285 K C 0.045 176.696 176.600 0.086 0.000 1.054 285 K CA -0.274 56.032 56.287 0.032 0.000 0.903 285 K CB 1.118 33.618 32.500 -0.000 0.000 1.077 285 K HN 0.487 nan 8.250 nan 0.000 0.474 286 T N 3.397 117.955 114.554 0.006 0.000 2.758 286 T HA 0.335 4.684 4.350 -0.001 0.000 0.285 286 T C -0.433 174.287 174.700 0.034 0.000 0.981 286 T CA -0.578 61.581 62.100 0.098 0.000 0.965 286 T CB 0.282 69.195 68.868 0.076 0.000 0.927 286 T HN 0.307 nan 8.240 nan 0.000 0.448 287 W N 2.114 123.441 121.300 0.045 0.000 2.449 287 W HA 0.632 5.292 4.660 -0.001 0.000 0.331 287 W C 0.529 177.075 176.519 0.046 0.000 1.119 287 W CA -0.678 56.685 57.345 0.031 0.000 1.240 287 W CB 0.752 30.221 29.460 0.015 0.000 1.251 287 W HN 0.448 nan 8.180 nan 0.000 0.576 291 D N 0.421 120.876 120.400 0.092 0.000 2.846 291 D HA 0.467 5.107 4.640 -0.001 0.000 0.279 291 D C -0.190 176.217 176.300 0.178 0.000 1.222 291 D CA -0.324 53.739 54.000 0.105 0.000 0.769 291 D CB 0.579 41.427 40.800 0.081 0.000 1.299 291 D HN 0.202 nan 8.370 nan 0.000 0.537 292 I N 0.741 121.405 120.570 0.156 0.000 4.082 292 I HA 0.210 4.379 4.170 -0.001 0.000 0.337 292 I C 1.409 177.597 176.117 0.117 0.000 1.352 292 I CA 0.063 61.466 61.300 0.172 0.000 1.097 292 I CB 0.402 38.470 38.000 0.114 0.000 1.048 292 I HN 0.142 nan 8.210 nan 0.000 0.393 293 D N 0.435 120.903 120.400 0.113 0.000 2.127 293 D HA -0.244 4.395 4.640 -0.001 0.000 0.190 293 D C 1.896 178.253 176.300 0.096 0.000 1.000 293 D CA 2.310 56.365 54.000 0.093 0.000 0.839 293 D CB 0.059 40.909 40.800 0.083 0.000 0.955 293 D HN 0.285 nan 8.370 nan 0.000 0.446 294 T N -0.932 113.707 114.554 0.142 0.000 2.788 294 T HA -0.034 4.315 4.350 -0.001 0.000 0.268 294 T C 1.828 176.568 174.700 0.067 0.000 1.044 294 T CA 1.359 63.550 62.100 0.152 0.000 1.139 294 T CB -0.722 68.287 68.868 0.235 0.000 0.867 294 T HN 0.327 nan 8.240 nan 0.000 0.454 295 G N 1.378 110.147 108.800 -0.053 0.000 2.442 295 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.219 295 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.219 295 G C 1.462 176.121 174.900 -0.401 0.000 1.141 295 G CA 0.480 45.161 45.100 -0.698 0.000 0.763 295 G HN 0.437 nan 8.290 nan 0.000 0.554 296 L N -0.117 121.018 121.223 -0.147 0.000 2.072 296 L HA 0.325 4.665 4.340 -0.001 0.000 0.205 296 L C 1.266 178.220 176.870 0.140 0.000 1.079 296 L CA 0.910 55.729 54.840 -0.035 0.000 0.752 296 L CB -0.285 41.808 42.059 0.056 0.000 0.906 296 L HN 0.329 nan 8.230 nan 0.000 0.436 297 A N -1.577 121.317 122.820 0.123 0.000 2.512 297 A HA 0.436 4.756 4.320 -0.001 0.000 0.294 297 A C 0.199 177.849 177.584 0.111 0.000 1.054 297 A CA -0.587 51.557 52.037 0.179 0.000 0.756 297 A CB 1.064 20.191 19.000 0.212 0.000 1.293 297 A HN -0.163 nan 8.150 nan 0.000 0.395 298 V N 2.234 122.203 119.914 0.092 0.000 2.379 298 V HA 0.023 4.143 4.120 -0.001 0.000 0.245 298 V C 1.990 178.109 176.094 0.041 0.000 1.044 298 V CA 2.425 64.761 62.300 0.061 0.000 1.036 298 V CB -0.981 30.868 31.823 0.043 0.000 0.664 298 V HN 1.052 nan 8.190 nan 0.000 0.453 299 G N -0.632 108.183 108.800 0.025 0.000 2.504 299 G HA2 0.389 4.348 3.960 -0.001 0.000 0.257 299 G HA3 0.389 4.348 3.960 -0.001 0.000 0.257 299 G C 1.005 175.923 174.900 0.030 0.000 1.451 299 G CA 0.195 45.299 45.100 0.007 0.000 1.059 299 G HN 0.398 nan 8.290 nan 0.000 0.550 300 G N -0.752 108.060 108.800 0.019 0.000 2.985 300 G HA2 0.412 4.372 3.960 -0.001 0.000 0.209 300 G HA3 0.412 4.372 3.960 -0.001 0.000 0.209 300 G C 0.812 175.744 174.900 0.054 0.000 1.165 300 G CA 0.870 45.991 45.100 0.035 0.000 0.776 300 G HN 0.906 nan 8.290 nan 0.000 0.541 301 A N 0.011 122.870 122.820 0.065 0.000 2.540 301 A HA 0.531 4.851 4.320 -0.001 0.000 0.239 301 A C 0.631 178.295 177.584 0.134 0.000 1.061 301 A CA 0.719 52.821 52.037 0.108 0.000 0.758 301 A CB 0.004 19.108 19.000 0.172 0.000 0.991 301 A HN 0.729 nan 8.150 nan 0.000 0.502 302 K N 2.990 123.470 120.400 0.133 0.000 2.358 302 K HA 0.621 4.941 4.320 -0.001 0.000 0.260 302 K C -0.703 175.992 176.600 0.159 0.000 0.956 302 K CA -0.493 55.878 56.287 0.141 0.000 0.834 302 K CB 0.879 33.455 32.500 0.127 0.000 1.102 302 K HN 0.700 nan 8.250 nan 0.000 0.431 303 L N 4.993 126.319 121.223 0.172 0.000 2.283 303 L HA 0.298 4.637 4.340 -0.001 0.000 0.287 303 L C -1.717 175.389 176.870 0.395 0.000 1.073 303 L CA -1.906 53.013 54.840 0.132 0.000 0.822 303 L CB 1.328 43.328 42.059 -0.099 0.000 1.186 303 L HN 0.621 nan 8.230 nan 0.000 0.436 304 P HA -0.132 nan 4.420 nan 0.000 0.266 304 P C 0.425 178.063 177.300 0.563 0.000 1.215 304 P CA -0.165 63.167 63.100 0.387 0.000 0.763 304 P CB 0.703 32.568 31.700 0.275 0.000 0.806 305 W N 6.485 128.032 121.300 0.412 0.000 2.402 305 W HA -0.146 4.513 4.660 -0.001 0.000 0.286 305 W C 1.243 177.975 176.519 0.356 0.000 1.221 305 W CA 1.615 59.220 57.345 0.433 0.000 1.257 305 W CB -0.080 29.489 29.460 0.182 0.000 1.120 305 W HN 0.527 nan 8.180 nan 0.000 0.551 306 E N 0.649 121.028 120.200 0.298 0.000 2.396 306 E HA -0.187 4.162 4.350 -0.001 0.000 0.200 306 E C 1.583 178.268 176.600 0.141 0.000 1.023 306 E CA 1.772 58.290 56.400 0.196 0.000 0.857 306 E CB -0.259 29.593 29.700 0.253 0.000 0.775 306 E HN 0.251 nan 8.360 nan 0.000 0.525 307 S N -1.383 114.393 115.700 0.126 0.000 3.640 307 S HA -0.068 4.402 4.470 -0.001 0.000 0.246 307 S C 1.626 176.249 174.600 0.039 0.000 1.133 307 S CA 0.006 58.257 58.200 0.086 0.000 0.882 307 S CB -0.793 62.476 63.200 0.114 0.000 1.015 307 S HN 0.256 nan 8.310 nan 0.000 0.469 308 Y N 2.335 122.624 120.300 -0.018 0.000 2.128 308 Y HA 0.047 4.596 4.550 -0.001 0.000 0.284 308 Y C 1.541 177.307 175.900 -0.225 0.000 1.154 308 Y CA 2.026 60.008 58.100 -0.197 0.000 1.149 308 Y CB -0.423 37.775 38.460 -0.436 0.000 0.976 308 Y HN 0.355 nan 8.280 nan 0.000 0.505 309 F N -1.071 118.855 119.950 -0.039 0.000 2.797 309 F HA 0.073 4.600 4.527 -0.001 0.000 0.302 309 F C 1.970 177.534 175.800 -0.394 0.000 1.130 309 F CA 0.981 58.882 58.000 -0.166 0.000 1.387 309 F CB -0.239 38.773 39.000 0.020 0.000 1.107 309 F HN 0.118 nan 8.300 nan 0.000 0.577 310 T N -4.782 109.579 114.554 -0.322 0.000 2.964 310 T HA 0.114 4.463 4.350 -0.001 0.000 0.250 310 T C 0.044 174.564 174.700 -0.301 0.000 0.982 310 T CA -0.028 61.819 62.100 -0.422 0.000 0.959 310 T CB -0.596 67.766 68.868 -0.842 0.000 1.141 310 T HN 0.056 nan 8.240 nan 0.000 0.494 311 Y N 2.175 122.147 120.300 -0.546 0.000 2.316 311 Y HA 0.615 5.165 4.550 -0.001 0.000 0.331 311 Y C 0.221 175.814 175.900 -0.513 0.000 1.083 311 Y CA -0.200 57.435 58.100 -0.775 0.000 1.206 311 Y CB 0.836 38.735 38.460 -0.936 0.000 1.195 311 Y HN 0.424 nan 8.280 nan 0.000 0.497 312 G N 2.649 110.803 108.800 -1.076 0.000 2.692 312 G HA2 0.514 4.474 3.960 -0.001 0.000 0.291 312 G HA3 0.514 4.474 3.960 -0.001 0.000 0.291 312 G C -1.491 172.904 174.900 -0.841 0.000 1.423 312 G CA -0.796 43.827 45.100 -0.795 0.000 0.843 312 G HN 0.721 nan 8.290 nan 0.000 0.486 313 T N -0.655 113.599 114.554 -0.499 0.000 2.885 313 T HA 0.769 5.118 4.350 -0.001 0.000 0.285 313 T C -3.021 171.573 174.700 -0.176 0.000 1.019 313 T CA -1.979 59.922 62.100 -0.331 0.000 1.010 313 T CB 2.392 71.142 68.868 -0.196 0.000 1.022 313 T HN 0.274 nan 8.240 nan 0.000 0.466 314 P HA 0.381 nan 4.420 nan 0.000 0.275 314 P C -0.698 176.485 177.300 -0.194 0.000 1.228 314 P CA -0.412 62.612 63.100 -0.127 0.000 0.786 314 P CB 0.755 32.414 31.700 -0.068 0.000 0.927 315 S N 1.984 117.575 115.700 -0.181 0.000 2.482 315 S HA 0.482 4.951 4.470 -0.001 0.000 0.303 315 S C -1.454 173.117 174.600 -0.048 0.000 1.091 315 S CA -1.810 56.294 58.200 -0.160 0.000 1.057 315 S CB 0.582 63.655 63.200 -0.212 0.000 1.031 315 S HN 0.300 nan 8.310 nan 0.000 0.485 316 P HA 0.090 nan 4.420 nan 0.000 0.221 316 P C -0.152 177.172 177.300 0.040 0.000 1.150 316 P CA 0.608 63.711 63.100 0.005 0.000 0.800 316 P CB 0.131 31.837 31.700 0.010 0.000 0.787 317 L N 0.207 121.483 121.223 0.089 0.000 2.331 317 L HA 0.300 4.640 4.340 -0.001 0.000 0.275 317 L C 0.899 177.844 176.870 0.126 0.000 1.022 317 L CA -1.068 53.841 54.840 0.115 0.000 0.812 317 L CB 1.733 43.901 42.059 0.183 0.000 1.257 317 L HN -0.099 nan 8.230 nan 0.000 0.435 318 S N 1.167 116.913 115.700 0.076 0.000 2.584 318 S HA 0.069 4.538 4.470 -0.001 0.000 0.270 318 S C 0.919 175.529 174.600 0.017 0.000 1.346 318 S CA -0.618 57.606 58.200 0.040 0.000 1.018 318 S CB 0.966 64.165 63.200 -0.002 0.000 0.899 318 S HN 0.589 nan 8.310 nan 0.000 0.542 319 L N 1.238 122.382 121.223 -0.132 0.000 2.043 319 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 319 L C 1.854 178.561 176.870 -0.272 0.000 1.075 319 L CA 2.162 56.724 54.840 -0.464 0.000 0.752 319 L CB -1.197 40.383 42.059 -0.798 0.000 0.891 319 L HN 0.819 nan 8.230 nan 0.000 0.432 320 D N -1.023 119.278 120.400 -0.165 0.000 2.097 320 D HA -0.237 4.403 4.640 -0.001 0.000 0.195 320 D C 2.057 178.345 176.300 -0.021 0.000 0.989 320 D CA 1.592 55.537 54.000 -0.092 0.000 0.827 320 D CB -0.315 40.446 40.800 -0.065 0.000 0.966 320 D HN 0.568 nan 8.370 nan 0.000 0.456 321 Q N -0.373 119.432 119.800 0.009 0.000 2.084 321 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 321 Q C 2.304 178.360 176.000 0.093 0.000 0.978 321 Q CA 0.989 56.817 55.803 0.042 0.000 0.844 321 Q CB -0.216 28.551 28.738 0.047 0.000 0.898 321 Q HN 0.488 nan 8.270 nan 0.000 0.426 322 H N 1.119 120.214 119.070 0.040 0.000 2.293 322 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 322 H C 1.997 177.419 175.328 0.157 0.000 1.082 322 H CA 1.620 57.751 56.048 0.138 0.000 1.308 322 H CB -0.129 29.685 29.762 0.087 0.000 1.375 322 H HN 0.210 nan 8.280 nan 0.000 0.495 323 I N 0.687 121.373 120.570 0.195 0.000 2.208 323 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 323 I C 2.698 178.876 176.117 0.101 0.000 1.097 323 I CA 1.655 63.039 61.300 0.140 0.000 1.363 323 I CB -0.300 37.721 38.000 0.036 0.000 1.051 323 I HN 0.280 nan 8.210 nan 0.000 0.413 324 E N 1.515 121.750 120.200 0.058 0.000 2.058 324 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 324 E C 2.115 178.727 176.600 0.020 0.000 0.997 324 E CA 1.751 58.172 56.400 0.035 0.000 0.801 324 E CB -0.133 29.577 29.700 0.016 0.000 0.746 324 E HN 0.296 nan 8.360 nan 0.000 0.450 325 K N -0.986 119.411 120.400 -0.006 0.000 2.002 325 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 325 K C 1.694 178.185 176.600 -0.182 0.000 1.048 325 K CA 1.592 57.806 56.287 -0.122 0.000 0.930 325 K CB -0.337 32.040 32.500 -0.206 0.000 0.714 325 K HN 0.223 nan 8.250 nan 0.000 0.438 326 Y N 0.818 121.055 120.300 -0.104 0.000 2.578 326 Y HA 0.189 4.738 4.550 -0.001 0.000 0.297 326 Y C 1.069 177.062 175.900 0.154 0.000 1.176 326 Y CA 0.005 58.113 58.100 0.014 0.000 1.315 326 Y CB -0.265 38.107 38.460 -0.146 0.000 1.031 326 Y HN 0.149 nan 8.280 nan 0.000 0.524 327 A N 0.000 122.940 122.820 0.200 0.000 2.254 327 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 327 A CA 0.000 52.148 52.037 0.185 0.000 0.836 327 A CB 0.000 19.071 19.000 0.118 0.000 0.831 327 A HN 0.000 nan 8.150 nan 0.000 0.486